PubChemLite - 4742-69-2 (C21H22N4O2S)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCNC(=O)C1=CN2C(=N1)C=CC3=C2C(=O)C4=CC=CC=C4S3

InChI

InChI=1S/C21H22N4O2S/c1-3-24(4-2)12-11-22-21(27)15-13-25-18(23-15)10-9-17-19(25)20(26)14-7-5-6-8-16(14)28-17/h5-10,13H,3-4,11-12H2,1-2H3,(H,22,27)

InChIKey

NRWZCQQXDMICFD-UHFFFAOYSA-N

Compound name

N-[2-(diethylamino)ethyl]-9-oxo-2-thia-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,12,14,16-heptaene-13-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]+	395.15364	191.7
[M+Na]+	417.13558	201.8
[M-H]-	393.13908	197.5
[M+NH4]+	412.18018	206.2
[M+K]+	433.10952	196.1
[M+H-H2O]+	377.14362	183.1
[M+HCOO]-	439.14456	209.6
[M+CH3COO]-	453.16021	202.2
[M+Na-2H]-	415.12103	196.9
[M]+	394.14581	201.3
[M]-	394.14691	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.15364

191.7

[M+Na]+

417.13558

201.8

[M-H]-

393.13908

197.5

[M+NH4]+

412.18018

206.2

[M+K]+

433.10952

196.1

[M+H-H2O]+

377.14362

183.1

[M+HCOO]-

439.14456

209.6

[M+CH3COO]-

453.16021

202.2

[M+Na-2H]-

415.12103

196.9

[M]+

394.14581

201.3

[M]-

394.14691

201.3

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

4742-69-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe