CID 84023912

Sodium 4-(1h-1,2,4-triazol-5-yl)cyclohexane-1-carboxylate

Structural Information

Molecular Formula
C9H13N3O2
SMILES
C1CC(CCC1C2=NC=NN2)C(=O)O
InChI
InChI=1S/C9H13N3O2/c13-9(14)7-3-1-6(2-4-7)8-10-5-11-12-8/h5-7H,1-4H2,(H,13,14)(H,10,11,12)
InChIKey
AIPJQTFXJYRSEY-UHFFFAOYSA-N
Compound name
4-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

195.10077 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.10805 143.6
[M+Na]+ 218.08999 149.1
[M-H]- 194.09349 143.0
[M+NH4]+ 213.13459 158.7
[M+K]+ 234.06393 146.1
[M+H-H2O]+ 178.09803 135.2
[M+HCOO]- 240.09897 158.7
[M+CH3COO]- 254.11462 176.4
[M+Na-2H]- 216.07544 145.7
[M]+ 195.10022 137.1
[M]- 195.10132 137.1
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.