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 158.6
[M+Na]+ 306.00744 169.7
[M-H]- 282.01094 161.3
[M+NH4]+ 301.05204 173.5
[M+K]+ 321.98138 164.1
[M+H-H2O]+ 266.01548 151.5
[M+HCOO]- 328.01642 169.3
[M+CH3COO]- 342.03207 193.5
[M+Na-2H]- 303.99289 158.4
[M]+ 283.01767 163.9
[M]- 283.01877 163.9
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.