CID 1071822

618416-36-7

Structural Information

Molecular Formula
C19H19N5O3S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)C(=O)OC)C3=CN=CC=C3
InChI
InChI=1S/C19H19N5O3S/c1-3-24-17(14-5-4-10-20-11-14)22-23-19(24)28-12-16(25)21-15-8-6-13(7-9-15)18(26)27-2/h4-11H,3,12H2,1-2H3,(H,21,25)
InChIKey
ZDRMMSFLCWYICM-UHFFFAOYSA-N
Compound name
methyl 4-[[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.12085 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.12813 191.5
[M+Na]+ 420.11007 203.7
[M+NH4]+ 415.15467 196.1
[M+K]+ 436.08401 198.0
[M-H]- 396.11357 194.4
[M+Na-2H]- 418.09552 198.7
[M]+ 397.12030 194.2
[M]- 397.12140 194.2
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.