CID 16776357

1-(4-methylphenyl)-4,5,6,7-tetrahydro-1h-indazole-3-carboxylic acid

Structural Information

Molecular Formula
C15H16N2O2
SMILES
CC1=CC=C(C=C1)N2C3=C(CCCC3)C(=N2)C(=O)O
InChI
InChI=1S/C15H16N2O2/c1-10-6-8-11(9-7-10)17-13-5-3-2-4-12(13)14(16-17)15(18)19/h6-9H,2-5H2,1H3,(H,18,19)
InChIKey
LWLMKQSNSUNIGG-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.1212 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.128476 158.8
[M+Na]+ 279.110418 166.4
[M-H]- 255.113924 162.5
[M+NH4]+ 274.155023 175.1
[M+K]+ 295.084358 162.0
[M+H-H2O]+ 239.118460 150.7
[M+HCOO]- 301.119401 176.0
[M+CH3COO]- 315.135051 170.0
[M+Na-2H]- 277.095866 160.9
[M]+ 256.12065142 156.8
[M]- 256.12174858 156.8
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.