PubChemLite - 618070-21-6 (C25H20F3N3O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)NC3=CC=CC(=C3)C(F)(F)F)C4=CC=CC=C4OC

InChI

InChI=1S/C25H20F3N3O4/c1-3-35-24(33)18-12-21(23(32)30-16-8-6-7-15(11-16)25(26,27)28)31-14-29-19(13-20(18)31)17-9-4-5-10-22(17)34-2/h4-14H,3H2,1-2H3,(H,30,32)

InChIKey

BSLDQVHADVHUGM-UHFFFAOYSA-N

Compound name

ethyl 3-(2-methoxyphenyl)-7-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolo[1,2-c]pyrimidine-5-carboxylate

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]+	484.14788	214.1
[M+Na]+	506.12982	222.6
[M-H]-	482.13332	219.4
[M+NH4]+	501.17442	221.0
[M+K]+	522.10376	216.7
[M+H-H2O]+	466.13786	200.8
[M+HCOO]-	528.13880	230.2
[M+CH3COO]-	542.15445	238.9
[M+Na-2H]-	504.11527	214.3
[M]+	483.14005	216.6
[M]-	483.14115	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.14788

214.1

[M+Na]+

506.12982

222.6

[M-H]-

482.13332

219.4

[M+NH4]+

501.17442

221.0

[M+K]+

522.10376

216.7

[M+H-H2O]+

466.13786

200.8

[M+HCOO]-

528.13880

230.2

[M+CH3COO]-

542.15445

238.9

[M+Na-2H]-

504.11527

214.3

[M]+

483.14005

216.6

[M]-

483.14115

216.6

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

618070-21-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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