CID 87279414

Ec 941-921-6

Structural Information

Molecular Formula
C15H17ClO
SMILES
CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)C=O)C
InChI
InChI=1S/C15H17ClO/c1-15(2)8-7-12(10-17)14(9-15)11-3-5-13(16)6-4-11/h3-6,10H,7-9H2,1-2H3
InChIKey
OOUSVDAPSBFSBR-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-4,4-dimethylcyclohexene-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

397
Patents

248.09679 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.10407 153.9
[M+Na]+ 271.08601 162.9
[M-H]- 247.08951 160.7
[M+NH4]+ 266.13061 174.4
[M+K]+ 287.05995 157.6
[M+H-H2O]+ 231.09405 148.3
[M+HCOO]- 293.09499 171.0
[M+CH3COO]- 307.11064 193.6
[M+Na-2H]- 269.07146 158.0
[M]+ 248.09624 154.8
[M]- 248.09734 154.8
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