CID 10192610

54664-61-8

Structural Information

Molecular Formula
C9H12O4
SMILES
CC(=O)O[C@@H]1C[C@@H](C=C1)OC(=O)C
InChI
InChI=1S/C9H12O4/c1-6(10)12-8-3-4-9(5-8)13-7(2)11/h3-4,8-9H,5H2,1-2H3/t8-,9+
InChIKey
UKPIBFMHHUEUQR-DTORHVGOSA-N
Compound name
[(1S,4R)-4-acetyloxycyclopent-2-en-1-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

260
Patents

184.07356 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.080836 138.2
[M+Na]+ 207.062778 145.5
[M-H]- 183.066284 142.0
[M+NH4]+ 202.107383 159.9
[M+K]+ 223.036718 145.8
[M+H-H2O]+ 167.070820 133.1
[M+HCOO]- 229.071761 161.4
[M+CH3COO]- 243.087411 179.6
[M+Na-2H]- 205.048226 140.2
[M]+ 184.07301142 140.7
[M]- 184.07410858 140.7
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