CID 117912020

Ethyl 5,5-dimethyl-4,5,6,7-tetrahydro-1h-indazole-3-carboxylate hydrochloride

Structural Information

Molecular Formula

C₁₂H₁₈N₂O₂

SMILES

CCOC(=O)C1=NNC2=C1CC(CC2)(C)C

InChI

InChI=1S/C12H18N2O2/c1-4-16-11(15)10-8-7-12(2,3)6-5-9(8)13-14-10/h4-7H2,1-3H3,(H,13,14)

InChIKey

KOEQZIHBLSZFCA-UHFFFAOYSA-N

Compound name

ethyl 5,5-dimethyl-1,4,6,7-tetrahydroindazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 222.13683 Da
Monoisotopic Mass: 2.6
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]+	223.144106	151.6
[M+Na]+	245.126048	159.5
[M-H]-	221.129554	152.0
[M+NH4]+	240.170653	171.7
[M+K]+	261.099988	156.6
[M+H-H2O]+	205.134090	145.3
[M+HCOO]-	267.135031	168.4
[M+CH3COO]-	281.150681	186.4
[M+Na-2H]-	243.111496	154.9
[M]+	222.13628142	151.0
[M]-	222.13737858	151.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe