CID 62925501

4-(5-ethyl-1h-1,2,4-triazol-3-yl)benzoic acid

Structural Information

Molecular Formula
C11H11N3O2
SMILES
CCC1=NC(=NN1)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C11H11N3O2/c1-2-9-12-10(14-13-9)7-3-5-8(6-4-7)11(15)16/h3-6H,2H2,1H3,(H,15,16)(H,12,13,14)
InChIKey
NXOMGTCNHIOPIH-UHFFFAOYSA-N
Compound name
4-(5-ethyl-1H-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

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.09241 147.3
[M+Na]+ 240.07435 156.1
[M-H]- 216.07785 148.1
[M+NH4]+ 235.11895 162.1
[M+K]+ 256.04829 151.8
[M+H-H2O]+ 200.08239 139.1
[M+HCOO]- 262.08333 166.2
[M+CH3COO]- 276.09898 182.5
[M+Na-2H]- 238.05980 150.8
[M]+ 217.08458 146.3
[M]- 217.08568 146.3
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.