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]+ 252.05344 152.3
[M+Na]+ 274.03538 163.0
[M-H]- 250.03888 154.5
[M+NH4]+ 269.07998 167.6
[M+K]+ 290.00932 158.0
[M+H-H2O]+ 234.04342 144.3
[M+HCOO]- 296.04436 167.9
[M+CH3COO]- 310.06001 189.9
[M+Na-2H]- 272.02083 155.0
[M]+ 251.04561 155.3
[M]- 251.04671 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.