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 210.0
[M+Na]+ 497.13662 216.2
[M-H]- 473.14012 217.9
[M+NH4]+ 492.18122 213.2
[M+K]+ 513.11056 209.0
[M+H-H2O]+ 457.14466 198.1
[M+HCOO]- 519.14560 224.6
[M+CH3COO]- 533.16125 216.9
[M+Na-2H]- 495.12207 209.3
[M]+ 474.14685 213.0
[M]- 474.14795 213.0
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.