CID 88268

2,2,5-trimethylcyclohept-4-en-1-one

Structural Information

Molecular Formula
C10H16O
SMILES
CC1=CCC(C(=O)CC1)(C)C
InChI
InChI=1S/C10H16O/c1-8-4-5-9(11)10(2,3)7-6-8/h6H,4-5,7H2,1-3H3
InChIKey
SKKTZNHVYFHGDC-UHFFFAOYSA-N
Compound name
2,2,5-trimethylcyclohept-4-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

28
Patents

152.12012 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.127396 125.9
[M+Na]+ 175.109338 131.8
[M-H]- 151.112844 130.9
[M+NH4]+ 170.153943 147.9
[M+K]+ 191.083278 134.4
[M+H-H2O]+ 135.117380 122.4
[M+HCOO]- 197.118321 146.9
[M+CH3COO]- 211.133971 180.1
[M+Na-2H]- 173.094786 131.4
[M]+ 152.11957142 122.0
[M]- 152.12066858 122.0
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