PubChemLite - Schembl2629052 (C25H20N4O4S)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CN=C34)C5=CC=C(S5)C=O

InChI

InChI=1S/C25H20N4O4S/c30-15-17-6-7-20(34-17)18-8-9-26-22-19(14-27-21(18)22)23(31)25(33)29-12-10-28(11-13-29)24(32)16-4-2-1-3-5-16/h1-9,14-15,27H,10-13H2

InChIKey

GFEQINVYISGLSI-UHFFFAOYSA-N

Compound name

5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridin-7-yl]thiophene-2-carbaldehyde

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]+	473.12778	210.1
[M+Na]+	495.10972	216.5
[M-H]-	471.11322	218.3
[M+NH4]+	490.15432	216.1
[M+K]+	511.08366	210.1
[M+H-H2O]+	455.11776	200.7
[M+HCOO]-	517.11870	219.1
[M+CH3COO]-	531.13435	217.0
[M+Na-2H]-	493.09517	204.4
[M]+	472.11995	210.8
[M]-	472.12105	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.12778

210.1

[M+Na]+

495.10972

216.5

[M-H]-

471.11322

218.3

[M+NH4]+

490.15432

216.1

[M+K]+

511.08366

210.1

[M+H-H2O]+

455.11776

200.7

[M+HCOO]-

517.11870

219.1

[M+CH3COO]-

531.13435

217.0

[M+Na-2H]-

493.09517

204.4

[M]+

472.11995

210.8

[M]-

472.12105

210.8

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

Schembl2629052

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe