CID 16073049

Chembl214116

Structural Information

Molecular Formula
C20H20N4O3S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=CC(=C3)C(=O)OC)C
InChI
InChI=1S/C20H20N4O3S/c1-13-7-9-17(10-8-13)24-14(2)22-23-20(24)28-12-18(25)21-16-6-4-5-15(11-16)19(26)27-3/h4-11H,12H2,1-3H3,(H,21,25)
InChIKey
NICXUGWQRUHNMN-UHFFFAOYSA-N
Compound name
methyl 3-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.1256 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.13288 194.1
[M+Na]+ 419.11482 202.0
[M-H]- 395.11832 200.9
[M+NH4]+ 414.15942 203.3
[M+K]+ 435.08876 196.6
[M+H-H2O]+ 379.12286 184.1
[M+HCOO]- 441.12380 209.7
[M+CH3COO]- 455.13945 221.9
[M+Na-2H]- 417.10027 192.1
[M]+ 396.12505 199.6
[M]- 396.12615 199.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.