CID 16227562

923713-39-7

Structural Information

Molecular Formula
C11H10ClN3O2S
SMILES
CC1=C(C=C(C=C1)N2C=NN=C2SCC(=O)O)Cl
InChI
InChI=1S/C11H10ClN3O2S/c1-7-2-3-8(4-9(7)12)15-6-13-14-11(15)18-5-10(16)17/h2-4,6H,5H2,1H3,(H,16,17)
InChIKey
POFFTFMCPKCDSQ-UHFFFAOYSA-N
Compound name
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.01822 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.02550 161.3
[M+Na]+ 306.00744 174.7
[M+NH4]+ 301.05204 168.2
[M+K]+ 321.98138 168.3
[M-H]- 282.01094 162.4
[M+Na-2H]- 303.99289 166.9
[M]+ 283.01767 164.1
[M]- 283.01877 164.1
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.