CID 16775744

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

Structural Information

Molecular Formula
C15H15FN2O2
SMILES
CC1=C(C=C(C=C1)N2C3=C(CCCC3)C(=N2)C(=O)O)F
InChI
InChI=1S/C15H15FN2O2/c1-9-6-7-10(8-12(9)16)18-13-5-3-2-4-11(13)14(17-18)15(19)20/h6-8H,2-5H2,1H3,(H,19,20)
InChIKey
KQCAUOYAAHUCJZ-UHFFFAOYSA-N
Compound name
1-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.11176 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.11904 161.8
[M+Na]+ 297.10098 170.4
[M-H]- 273.10448 164.5
[M+NH4]+ 292.14558 177.6
[M+K]+ 313.07492 165.4
[M+H-H2O]+ 257.10902 152.9
[M+HCOO]- 319.10996 177.9
[M+CH3COO]- 333.12561 172.7
[M+Na-2H]- 295.08643 162.5
[M]+ 274.11121 159.2
[M]- 274.11231 159.2
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.