CID 16729271

Chembl243704

Structural Information

Molecular Formula
C18H18N6O4S2
SMILES
CC(=O)NC1=NC(=CS1)CC2=NN=C(N2NC(=O)C3=CC=CC=C3)SCC(=O)OC
InChI
InChI=1S/C18H18N6O4S2/c1-11(25)19-17-20-13(9-29-17)8-14-21-22-18(30-10-15(26)28-2)24(14)23-16(27)12-6-4-3-5-7-12/h3-7,9H,8,10H2,1-2H3,(H,23,27)(H,19,20,25)
InChIKey
WTXITEQXXBKUKS-UHFFFAOYSA-N
Compound name
methyl 2-[[5-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

446.0831 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.09038 199.4
[M+Na]+ 469.07232 207.3
[M-H]- 445.07582 205.9
[M+NH4]+ 464.11692 207.1
[M+K]+ 485.04626 202.2
[M+H-H2O]+ 429.08036 191.1
[M+HCOO]- 491.08130 212.0
[M+CH3COO]- 505.09695 227.7
[M+Na-2H]- 467.05777 197.0
[M]+ 446.08255 207.0
[M]- 446.08365 207.0
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.