573945-36-5 (C24H21N7OS2)

Structural Information

Molecular Formula

SMILES

CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)C3=NC4=C(S3)C=C(C=C4)C)C5=NC=CN=C5

InChI

InChI=1S/C24H21N7OS2/c1-3-31-22(19-13-25-10-11-26-19)29-30-24(31)33-14-21(32)27-17-7-5-16(6-8-17)23-28-18-9-4-15(2)12-20(18)34-23/h4-13H,3,14H2,1-2H3,(H,27,32)

InChIKey

BHWLXWLWPJRILH-UHFFFAOYSA-N

Compound name

2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

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]+	488.132176	209.4
[M+Na]+	510.114118	221.9
[M-H]-	486.117624	217.8
[M+NH4]+	505.158723	215.0
[M+K]+	526.088058	212.3
[M+H-H2O]+	470.122160	200.8
[M+HCOO]-	532.123101	219.4
[M+CH3COO]-	546.138751	217.7
[M+Na-2H]-	508.099566	207.9
[M]+	487.12435142	216.6
[M]-	487.12544858	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.132176

209.4

[M+Na]+

510.114118

221.9

[M-H]-

486.117624

217.8

[M+NH4]+

505.158723

215.0

[M+K]+

526.088058

212.3

[M+H-H2O]+

470.122160

200.8

[M+HCOO]-

532.123101

219.4

[M+CH3COO]-

546.138751

217.7

[M+Na-2H]-

508.099566

207.9

[M]+

487.12435142

216.6

[M]-

487.12544858

216.6

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

573945-36-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe