CID 210674

Poli 60

Structural Information

Molecular Formula

C₁₅H₁₅ClN₂O₂

SMILES

C1CCC2=C(C1)C(=NN2C3=CC=C(C=C3)Cl)CC(=O)O

InChI

InChI=1S/C15H15ClN2O2/c16-10-5-7-11(8-6-10)18-14-4-2-1-3-12(14)13(17-18)9-15(19)20/h5-8H,1-4,9H2,(H,19,20)

InChIKey

YVTNFQHZTOHJQS-UHFFFAOYSA-N

Compound name

2-[1-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 290.0822 Da
Monoisotopic Mass: 3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	291.089476	165.4
[M+Na]+	313.071418	173.7
[M-H]-	289.074924	168.8
[M+NH4]+	308.116023	181.1
[M+K]+	329.045358	167.6
[M+H-H2O]+	273.079460	157.5
[M+HCOO]-	335.080401	177.9
[M+CH3COO]-	349.096051	176.0
[M+Na-2H]-	311.056866	166.9
[M]+	290.08165142	165.4
[M]-	290.08274858	165.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe