CID 932955

763108-76-5

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
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 171.7
[M+Na]+ 349.04964 181.0
[M-H]- 325.05314 175.0
[M+NH4]+ 344.09424 184.8
[M+K]+ 365.02358 175.9
[M+H-H2O]+ 309.05768 163.7
[M+HCOO]- 371.05862 182.6
[M+CH3COO]- 385.07427 206.4
[M+Na-2H]- 347.03509 169.7
[M]+ 326.05987 177.2
[M]- 326.06097 177.2
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.