CID 53621488

1-cyclohexyl-1h-1,2,3-triazole-4-carboxylic acid

Structural Information

Molecular Formula
C9H13N3O2
SMILES
C1CCC(CC1)N2C=C(N=N2)C(=O)O
InChI
InChI=1S/C9H13N3O2/c13-9(14)8-6-12(11-10-8)7-4-2-1-3-5-7/h6-7H,1-5H2,(H,13,14)
InChIKey
OHQZQJMGYRDNTQ-UHFFFAOYSA-N
Compound name
1-cyclohexyltriazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

195.10077 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.108046 142.9
[M+Na]+ 218.089988 148.8
[M-H]- 194.093494 143.7
[M+NH4]+ 213.134593 158.7
[M+K]+ 234.063928 146.7
[M+H-H2O]+ 178.098030 134.2
[M+HCOO]- 240.098971 159.5
[M+CH3COO]- 254.114621 178.9
[M+Na-2H]- 216.075436 145.5
[M]+ 195.10022142 138.3
[M]- 195.10131858 138.3
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.