CID 543503

2-methylcycloheptanone

Structural Information

Molecular Formula
C8H14O
SMILES
CC1CCCCCC1=O
InChI
InChI=1S/C8H14O/c1-7-5-3-2-4-6-8(7)9/h7H,2-6H2,1H3
InChIKey
FDMAFOTXGNYBFG-UHFFFAOYSA-N
Compound name
2-methylcycloheptan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1510
Patents

126.10446 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.11174 120.6
[M+Na]+ 149.09368 124.4
[M-H]- 125.09718 124.7
[M+NH4]+ 144.13828 141.2
[M+K]+ 165.06762 127.8
[M+H-H2O]+ 109.10172 116.6
[M+HCOO]- 171.10266 140.7
[M+CH3COO]- 185.11831 174.1
[M+Na-2H]- 147.07913 125.7
[M]+ 126.10391 114.0
[M]- 126.10501 114.0
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