CID 2404997

731001-98-2

Structural Information

Molecular Formula
C12H13N3O3S
SMILES
CC1=NN=C(N1C2=CC=CC=C2OC)SCC(=O)O
InChI
InChI=1S/C12H13N3O3S/c1-8-13-14-12(19-7-11(16)17)15(8)9-5-3-4-6-10(9)18-2/h3-6H,7H2,1-2H3,(H,16,17)
InChIKey
BIORTDPZPGFJGS-UHFFFAOYSA-N
Compound name
2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

279.06775 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.07503 160.9
[M+Na]+ 302.05697 170.8
[M-H]- 278.06047 163.6
[M+NH4]+ 297.10157 175.0
[M+K]+ 318.03091 166.9
[M+H-H2O]+ 262.06501 153.1
[M+HCOO]- 324.06595 176.2
[M+CH3COO]- 338.08160 194.9
[M+Na-2H]- 300.04242 160.7
[M]+ 279.06720 166.2
[M]- 279.06830 166.2
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

patents stripe