CID 663111

577789-92-5

Structural Information

Molecular Formula
C13H15ClN4O2S
SMILES
CC(C)OC(=O)CSC1=NN=C(N1N)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H15ClN4O2S/c1-8(2)20-11(19)7-21-13-17-16-12(18(13)15)9-3-5-10(14)6-4-9/h3-6,8H,7,15H2,1-2H3
InChIKey
GFGWPDKPMZJDGQ-UHFFFAOYSA-N
Compound name
propan-2-yl 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

326.06042 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.06770 172.8
[M+Na]+ 349.04964 184.4
[M+NH4]+ 344.09424 179.0
[M+K]+ 365.02358 178.8
[M-H]- 325.05314 174.3
[M+Na-2H]- 347.03509 177.6
[M]+ 326.05987 175.3
[M]- 326.06097 175.3
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.