CID 156997

41301-27-3

Structural Information

Molecular Formula
C9H10O2
SMILES
CC1=C(C(=O)C[C@@H]1O)CC#C
InChI
InChI=1S/C9H10O2/c1-3-4-7-6(2)8(10)5-9(7)11/h1,8,10H,4-5H2,2H3/t8-/m0/s1
InChIKey
ISFGTDAAYLSOFY-QMMMGPOBSA-N
Compound name
(4S)-4-hydroxy-3-methyl-2-prop-2-ynylcyclopent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

92
Patents

150.06808 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.07536 130.6
[M+Na]+ 173.05730 142.2
[M-H]- 149.06080 132.4
[M+NH4]+ 168.10190 151.1
[M+K]+ 189.03124 138.2
[M+H-H2O]+ 133.06534 120.4
[M+HCOO]- 195.06628 148.0
[M+CH3COO]- 209.08193 183.0
[M+Na-2H]- 171.04275 132.7
[M]+ 150.06753 125.3
[M]- 150.06863 125.3
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