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]+ 257.12848 158.8
[M+Na]+ 279.11042 166.4
[M-H]- 255.11392 162.5
[M+NH4]+ 274.15502 175.1
[M+K]+ 295.08436 162.0
[M+H-H2O]+ 239.11846 150.7
[M+HCOO]- 301.11940 176.0
[M+CH3COO]- 315.13505 170.0
[M+Na-2H]- 277.09587 160.9
[M]+ 256.12065 156.8
[M]- 256.12175 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.