CID 13012

2-chlorocycloheptanone

Structural Information

Molecular Formula
C7H11ClO
SMILES
C1CCC(C(=O)CC1)Cl
InChI
InChI=1S/C7H11ClO/c8-6-4-2-1-3-5-7(6)9/h6H,1-5H2
InChIKey
SDSZGDVXUFWFAA-UHFFFAOYSA-N
Compound name
2-chlorocycloheptan-1-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

83
Patents

146.04984 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.057116 122.9
[M+Na]+ 169.039058 128.6
[M-H]- 145.042564 126.8
[M+NH4]+ 164.083663 143.7
[M+K]+ 185.012998 130.2
[M+H-H2O]+ 129.047100 119.0
[M+HCOO]- 191.048041 139.2
[M+CH3COO]- 205.063691 174.9
[M+Na-2H]- 167.024506 128.1
[M]+ 146.04929142 117.6
[M]- 146.05038858 117.6
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