CID 54595665

3-methyl-4-(1h-1,2,4-triazol-1-yl)benzoic acid

Structural Information

Molecular Formula
C10H9N3O2
SMILES
CC1=C(C=CC(=C1)C(=O)O)N2C=NC=N2
InChI
InChI=1S/C10H9N3O2/c1-7-4-8(10(14)15)2-3-9(7)13-6-11-5-12-13/h2-6H,1H3,(H,14,15)
InChIKey
YUXYIVAMDIVYBL-UHFFFAOYSA-N
Compound name
3-methyl-4-(1,2,4-triazol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

203.06947 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.076746 142.1
[M+Na]+ 226.058688 151.7
[M-H]- 202.062194 144.4
[M+NH4]+ 221.103293 158.2
[M+K]+ 242.032628 148.6
[M+H-H2O]+ 186.066730 133.8
[M+HCOO]- 248.067671 162.8
[M+CH3COO]- 262.083321 181.9
[M+Na-2H]- 224.044136 146.6
[M]+ 203.06892142 142.6
[M]- 203.07001858 142.6
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

patents stripe