CID 112161

3,4-dimethyl-3-cyclohexene-1-carbonyl chloride

Structural Information

Molecular Formula
C9H13ClO
SMILES
CC1=C(CC(CC1)C(=O)Cl)C
InChI
InChI=1S/C9H13ClO/c1-6-3-4-8(9(10)11)5-7(6)2/h8H,3-5H2,1-2H3
InChIKey
DVJMTBKKGZMDBA-UHFFFAOYSA-N
Compound name
3,4-dimethylcyclohex-3-ene-1-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

172.06549 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.072766 134.1
[M+Na]+ 195.054708 142.2
[M-H]- 171.058214 137.7
[M+NH4]+ 190.099313 155.7
[M+K]+ 211.028648 139.1
[M+H-H2O]+ 155.062750 130.1
[M+HCOO]- 217.063691 150.7
[M+CH3COO]- 231.079341 180.2
[M+Na-2H]- 193.040156 137.4
[M]+ 172.06494142 134.0
[M]- 172.06603858 134.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe