CID 1609660

477329-01-4

Structural Information

Molecular Formula
C24H22N6O3S
SMILES
CCOC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=C(C=C3)C(=O)N)C4=CN=CC=C4
InChI
InChI=1S/C24H22N6O3S/c1-2-33-20-11-9-19(10-12-20)30-23(17-4-3-13-26-14-17)28-29-24(30)34-15-21(31)27-18-7-5-16(6-8-18)22(25)32/h3-14H,2,15H2,1H3,(H2,25,32)(H,27,31)
InChIKey
OVQSKZUTSYEANN-UHFFFAOYSA-N
Compound name
4-[[2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.1474 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.15468 209.2
[M+Na]+ 497.13662 222.0
[M+NH4]+ 492.18122 213.4
[M+K]+ 513.11056 215.8
[M-H]- 473.14012 214.9
[M+Na-2H]- 495.12207 218.5
[M]+ 474.14685 212.8
[M]- 474.14795 212.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.