CID 64401517

3-chloro-6,6-dimethyl-5,6,7,8-tetrahydrocinnoline

Structural Information

Molecular Formula

C₁₀H₁₃ClN₂

SMILES

CC1(CCC2=NN=C(C=C2C1)Cl)C

InChI

InChI=1S/C10H13ClN2/c1-10(2)4-3-8-7(6-10)5-9(11)13-12-8/h5H,3-4,6H2,1-2H3

InChIKey

GHAMKOFUKOVONK-UHFFFAOYSA-N

Compound name

3-chloro-6,6-dimethyl-7,8-dihydro-5H-cinnoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 196.07672 Da
Monoisotopic Mass: 2.7
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]+	197.083996	140.1
[M+Na]+	219.065938	150.1
[M-H]-	195.069444	141.8
[M+NH4]+	214.110543	161.1
[M+K]+	235.039878	145.8
[M+H-H2O]+	179.073980	133.6
[M+HCOO]-	241.074921	154.1
[M+CH3COO]-	255.090571	152.9
[M+Na-2H]-	217.051386	148.1
[M]+	196.07617142	140.2
[M]-	196.07726858	140.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.