CID 43652519

5-ethyl-1-phenyl-1h-1,2,4-triazole-3-carboxylic acid

Structural Information

Molecular Formula
C11H11N3O2
SMILES
CCC1=NC(=NN1C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C11H11N3O2/c1-2-9-12-10(11(15)16)13-14(9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,15,16)
InChIKey
FYEYFUIBSCBRKD-UHFFFAOYSA-N
Compound name
5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

217.08513 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.09241 146.7
[M+Na]+ 240.07435 155.8
[M-H]- 216.07785 148.8
[M+NH4]+ 235.11895 162.2
[M+K]+ 256.04829 152.5
[M+H-H2O]+ 200.08239 138.1
[M+HCOO]- 262.08333 167.0
[M+CH3COO]- 276.09898 184.9
[M+Na-2H]- 238.05980 150.6
[M]+ 217.08458 147.4
[M]- 217.08568 147.4
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