CID 79834189

2-chloro-8,8-dimethyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

Structural Information

Molecular Formula
C12H13ClN2
SMILES
CC1(CCCC2=CC(=C(N=C21)Cl)C#N)C
InChI
InChI=1S/C12H13ClN2/c1-12(2)5-3-4-8-6-9(7-14)11(13)15-10(8)12/h6H,3-5H2,1-2H3
InChIKey
WZAXZJFJGCBXFX-UHFFFAOYSA-N
Compound name
2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

220.07672 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.083996 146.5
[M+Na]+ 243.065938 159.2
[M-H]- 219.069444 149.3
[M+NH4]+ 238.110543 166.0
[M+K]+ 259.039878 151.7
[M+H-H2O]+ 203.073980 134.9
[M+HCOO]- 265.074921 158.6
[M+CH3COO]- 279.090571 158.1
[M+Na-2H]- 241.051386 152.5
[M]+ 220.07617142 142.2
[M]- 220.07726858 142.2
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

patents stripe