CID 24278083

1-(3-chlorophenyl)-5-ethyl-1h-1,2,3-triazole-4-carboxylic acid

Structural Information

Molecular Formula
C11H10ClN3O2
SMILES
CCC1=C(N=NN1C2=CC(=CC=C2)Cl)C(=O)O
InChI
InChI=1S/C11H10ClN3O2/c1-2-9-10(11(16)17)13-14-15(9)8-5-3-4-7(12)6-8/h3-6H,2H2,1H3,(H,16,17)
InChIKey
NQNXBQKWFGLUPK-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)-5-ethyltriazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.04616 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.053436 152.3
[M+Na]+ 274.035378 163.0
[M-H]- 250.038884 154.5
[M+NH4]+ 269.079983 167.6
[M+K]+ 290.009318 158.0
[M+H-H2O]+ 234.043420 144.3
[M+HCOO]- 296.044361 167.9
[M+CH3COO]- 310.060011 189.9
[M+Na-2H]- 272.020826 155.0
[M]+ 251.04561142 155.3
[M]- 251.04670858 155.3
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.