CID 62925325

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

Structural Information

Molecular Formula
C12H11N3O2
SMILES
C1CC1N2C=NN=C2C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C12H11N3O2/c16-12(17)9-3-1-8(2-4-9)11-14-13-7-15(11)10-5-6-10/h1-4,7,10H,5-6H2,(H,16,17)
InChIKey
JKZYQRUUGXTYHC-UHFFFAOYSA-N
Compound name
4-(4-cyclopropyl-1,2,4-triazol-3-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.08513 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.09241 155.0
[M+Na]+ 252.07435 165.6
[M-H]- 228.07785 160.6
[M+NH4]+ 247.11895 165.2
[M+K]+ 268.04829 160.2
[M+H-H2O]+ 212.08239 146.2
[M+HCOO]- 274.08333 175.6
[M+CH3COO]- 288.09898 166.6
[M+Na-2H]- 250.05980 158.2
[M]+ 229.08458 157.0
[M]- 229.08568 157.0
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.