CID 12396515

66297-69-6

Structural Information

Molecular Formula
C10H8ClN3O2S
SMILES
C1=CC(=CC(=C1)Cl)N2C=NN=C2SCC(=O)O
InChI
InChI=1S/C10H8ClN3O2S/c11-7-2-1-3-8(4-7)14-6-12-13-10(14)17-5-9(15)16/h1-4,6H,5H2,(H,15,16)
InChIKey
PAHLYSDTLRDXMN-UHFFFAOYSA-N
Compound name
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.00256 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.00984 154.1
[M+Na]+ 291.99178 164.8
[M-H]- 267.99528 156.6
[M+NH4]+ 287.03638 169.2
[M+K]+ 307.96572 159.4
[M+H-H2O]+ 251.99982 146.9
[M+HCOO]- 314.00076 165.2
[M+CH3COO]- 328.01641 165.9
[M+Na-2H]- 289.97723 155.0
[M]+ 269.00201 158.6
[M]- 269.00311 158.6
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.