CID 2526192

851288-88-5

Structural Information

Molecular Formula
C16H22ClNO
SMILES
CC1=CC(=C(N1CCC2=CCCCC2)C)C(=O)CCl
InChI
InChI=1S/C16H22ClNO/c1-12-10-15(16(19)11-17)13(2)18(12)9-8-14-6-4-3-5-7-14/h6,10H,3-5,7-9,11H2,1-2H3
InChIKey
RGBLGYWNPXUCKU-UHFFFAOYSA-N
Compound name
2-chloro-1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.13898 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.14626 167.4
[M+Na]+ 302.12820 174.6
[M-H]- 278.13170 172.1
[M+NH4]+ 297.17280 185.0
[M+K]+ 318.10214 169.1
[M+H-H2O]+ 262.13624 160.3
[M+HCOO]- 324.13718 182.4
[M+CH3COO]- 338.15283 200.4
[M+Na-2H]- 300.11365 165.9
[M]+ 279.13843 168.8
[M]- 279.13953 168.8
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

No patent data available for this compound.