PubChemLite - 2-amino-4-(2,4-dichloro-5-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-n-ethylthieno[2,3-d]pyrimidine-6-carboxamide (C21H23Cl2N5O2S)

Structural Information

Molecular Formula

SMILES

CCNC(=O)C1=CC2=C(N=C(N=C2S1)N)C3=CC(=C(C=C3Cl)Cl)OCCN4CCCC4

InChI

InChI=1S/C21H23Cl2N5O2S/c1-2-25-19(29)17-10-13-18(26-21(24)27-20(13)31-17)12-9-16(15(23)11-14(12)22)30-8-7-28-5-3-4-6-28/h9-11H,2-8H2,1H3,(H,25,29)(H2,24,26,27)

InChIKey

WJUNQSYQHHIVFX-UHFFFAOYSA-N

Compound name

2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	480.10222	210.9
[M+Na]+	502.08416	220.4
[M-H]-	478.08766	218.0
[M+NH4]+	497.12876	221.1
[M+K]+	518.05810	212.8
[M+H-H2O]+	462.09220	202.8
[M+HCOO]-	524.09314	216.9
[M+CH3COO]-	538.10879	219.0
[M+Na-2H]-	500.06961	206.3
[M]+	479.09439	218.0
[M]-	479.09549	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.10222

210.9

[M+Na]+

502.08416

220.4

[M-H]-

478.08766

218.0

[M+NH4]+

497.12876

221.1

[M+K]+

518.05810

212.8

[M+H-H2O]+

462.09220

202.8

[M+HCOO]-

524.09314

216.9

[M+CH3COO]-

538.10879

219.0

[M+Na-2H]-

500.06961

206.3

[M]+

479.09439

218.0

[M]-

479.09549

218.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-amino-4-(2,4-dichloro-5-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-n-ethylthieno[2,3-d]pyrimidine-6-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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