CID 789076

1011426-49-5

Structural Information

Molecular Formula
C13H12ClN3O2S
SMILES
C=CCN1C(=NN=C1SCC(=O)O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H12ClN3O2S/c1-2-7-17-12(9-3-5-10(14)6-4-9)15-16-13(17)20-8-11(18)19/h2-6H,1,7-8H2,(H,18,19)
InChIKey
GURVRWFQRRQLHS-UHFFFAOYSA-N
Compound name
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

309.03387 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.04115 166.9
[M+Na]+ 332.02309 177.4
[M-H]- 308.02659 169.3
[M+NH4]+ 327.06769 180.6
[M+K]+ 347.99703 170.7
[M+H-H2O]+ 292.03113 159.4
[M+HCOO]- 354.03207 177.1
[M+CH3COO]- 368.04772 198.6
[M+Na-2H]- 330.00854 165.6
[M]+ 309.03332 172.2
[M]- 309.03442 172.2
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.