CID 119632

2,2,4-trimethylcyclopentanone

Structural Information

Molecular Formula
C8H14O
SMILES
CC1CC(=O)C(C1)(C)C
InChI
InChI=1S/C8H14O/c1-6-4-7(9)8(2,3)5-6/h6H,4-5H2,1-3H3
InChIKey
PJXIBUIXCXSNCM-UHFFFAOYSA-N
Compound name
2,2,4-trimethylcyclopentan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

96
Patents

126.10446 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.11174 124.2
[M+Na]+ 149.09368 133.1
[M-H]- 125.09718 128.4
[M+NH4]+ 144.13828 150.8
[M+K]+ 165.06762 132.2
[M+H-H2O]+ 109.10172 120.9
[M+HCOO]- 171.10266 147.4
[M+CH3COO]- 185.11831 172.2
[M+Na-2H]- 147.07913 128.9
[M]+ 126.10391 123.4
[M]- 126.10501 123.4
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