PubChemLite - Schembl1473644 (C25H21N5O4S)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C#N)C4=NC5=CC=CC=C5S4)CC3)OC

InChI

InChI=1S/C25H21N5O4S/c1-33-18-13-28-23(34-2)21-20(18)16(12-27-21)22(31)25(32)30-9-7-14(8-10-30)15(11-26)24-29-17-5-3-4-6-19(17)35-24/h3-6,12-13,27H,7-10H2,1-2H3

InChIKey

SQSWKTXLBGPWJB-UHFFFAOYSA-N

Compound name

2-(1,3-benzothiazol-2-yl)-2-[1-[2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]acetonitrile

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]+	488.13872	219.8
[M+Na]+	510.12066	229.5
[M-H]-	486.12416	223.1
[M+NH4]+	505.16526	225.3
[M+K]+	526.09460	220.5
[M+H-H2O]+	470.12870	204.0
[M+HCOO]-	532.12964	225.0
[M+CH3COO]-	546.14529	224.6
[M+Na-2H]-	508.10611	214.5
[M]+	487.13089	217.9
[M]-	487.13199	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.13872

219.8

[M+Na]+

510.12066

229.5

[M-H]-

486.12416

223.1

[M+NH4]+

505.16526

225.3

[M+K]+

526.09460

220.5

[M+H-H2O]+

470.12870

204.0

[M+HCOO]-

532.12964

225.0

[M+CH3COO]-

546.14529

224.6

[M+Na-2H]-

508.10611

214.5

[M]+

487.13089

217.9

[M]-

487.13199

217.9

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

Schembl1473644

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe