CID 12396513

66297-67-4

Structural Information

Molecular Formula
C11H11N3O3S
SMILES
COC1=CC=C(C=C1)N2C=NN=C2SCC(=O)O
InChI
InChI=1S/C11H11N3O3S/c1-17-9-4-2-8(3-5-9)14-7-12-13-11(14)18-6-10(15)16/h2-5,7H,6H2,1H3,(H,15,16)
InChIKey
BUMBJVUIZHVAHL-UHFFFAOYSA-N
Compound name
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.05212 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.05940 158.0
[M+Na]+ 288.04134 169.8
[M+NH4]+ 283.08594 164.1
[M+K]+ 304.01528 164.7
[M-H]- 264.04484 158.6
[M+Na-2H]- 286.02679 163.4
[M]+ 265.05157 160.1
[M]- 265.05267 160.1
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.