CID 16772790

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

Structural Information

Molecular Formula
C14H13BrN2O2
SMILES
C1CCC2=C(C1)C(=NN2C3=CC(=CC=C3)Br)C(=O)O
InChI
InChI=1S/C14H13BrN2O2/c15-9-4-3-5-10(8-9)17-12-7-2-1-6-11(12)13(16-17)14(18)19/h3-5,8H,1-2,6-7H2,(H,18,19)
InChIKey
VBQZORHBTCMSKL-UHFFFAOYSA-N
Compound name
1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

320.01605 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.02333 166.2
[M+Na]+ 343.00527 176.9
[M-H]- 319.00877 172.5
[M+NH4]+ 338.04987 183.7
[M+K]+ 358.97921 165.1
[M+H-H2O]+ 303.01331 165.1
[M+HCOO]- 365.01425 181.7
[M+CH3COO]- 379.02990 178.9
[M+Na-2H]- 340.99072 169.7
[M]+ 320.01550 182.7
[M]- 320.01660 182.7
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

patents stripe