CID 55177632

Ab-chminaca metabolite m4

Structural Information

Molecular Formula
C15H18N2O2
SMILES
C1CCC(CC1)CN2C3=CC=CC=C3C(=N2)C(=O)O
InChI
InChI=1S/C15H18N2O2/c18-15(19)14-12-8-4-5-9-13(12)17(16-14)10-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2,(H,18,19)
InChIKey
DVXHKIOGZJHOPD-UHFFFAOYSA-N
Compound name
1-(cyclohexylmethyl)indazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.13684 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.14412 159.0
[M+Na]+ 281.12606 165.7
[M-H]- 257.12956 162.3
[M+NH4]+ 276.17066 174.9
[M+K]+ 297.10000 161.2
[M+H-H2O]+ 241.13410 150.5
[M+HCOO]- 303.13504 176.2
[M+CH3COO]- 317.15069 169.8
[M+Na-2H]- 279.11151 161.7
[M]+ 258.13629 156.6
[M]- 258.13739 156.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.