CID 62926719

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

Structural Information

Molecular Formula
C11H11N3O2
SMILES
CC1=NN=C(N1C)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C11H11N3O2/c1-7-12-13-10(14(7)2)8-3-5-9(6-4-8)11(15)16/h3-6H,1-2H3,(H,15,16)
InChIKey
HTBDTXFBBBIGPI-UHFFFAOYSA-N
Compound name
4-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.08513 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.09241 147.7
[M+Na]+ 240.07435 160.8
[M+NH4]+ 235.11895 154.1
[M+K]+ 256.04829 157.7
[M-H]- 216.07785 148.6
[M+Na-2H]- 238.05980 154.2
[M]+ 217.08458 149.6
[M]- 217.08568 149.6
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.