CID 16073595

Chembl213731

Structural Information

Molecular Formula
C20H19ClN4O3S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3)C(=O)OC)Cl)C
InChI
InChI=1S/C20H19ClN4O3S/c1-12-4-7-15(8-5-12)25-13(2)23-24-20(25)29-11-18(26)22-17-9-6-14(10-16(17)21)19(27)28-3/h4-10H,11H2,1-3H3,(H,22,26)
InChIKey
ZYXBERMKRGKDRH-UHFFFAOYSA-N
Compound name
methyl 3-chloro-4-[[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

430.08664 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.09392 199.7
[M+Na]+ 453.07586 209.0
[M-H]- 429.07936 206.9
[M+NH4]+ 448.12046 208.7
[M+K]+ 469.04980 202.4
[M+H-H2O]+ 413.08390 190.4
[M+HCOO]- 475.08484 210.7
[M+CH3COO]- 489.10049 226.5
[M+Na-2H]- 451.06131 196.7
[M]+ 430.08609 207.7
[M]- 430.08719 207.8
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.