CID 11159413

115913-30-9

Structural Information

Molecular Formula
C9H12O2
SMILES
CC(=O)C12CC(C1)(C2)C(=O)C
InChI
InChI=1S/C9H12O2/c1-6(10)8-3-9(4-8,5-8)7(2)11/h3-5H2,1-2H3
InChIKey
VBZKYGFCGJCPCT-UHFFFAOYSA-N
Compound name
1-(3-acetyl-1-bicyclo[1.1.1]pentanyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

152.08372 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.09100 155.0
[M+Na]+ 175.07294 158.6
[M-H]- 151.07644 158.3
[M+NH4]+ 170.11754 161.7
[M+K]+ 191.04688 164.5
[M+H-H2O]+ 135.08098 142.7
[M+HCOO]- 197.08192 166.9
[M+CH3COO]- 211.09757 206.8
[M+Na-2H]- 173.05839 159.7
[M]+ 152.08317 179.8
[M]- 152.08427 179.8
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