CID 24729733

76910-08-2

Structural Information

Molecular Formula
C9H12O4
SMILES
CCOC(=O)C1(CC=CC1)C(=O)O
InChI
InChI=1S/C9H12O4/c1-2-13-8(12)9(7(10)11)5-3-4-6-9/h3-4H,2,5-6H2,1H3,(H,10,11)
InChIKey
LIIWCZWMZNRZSV-UHFFFAOYSA-N
Compound name
1-ethoxycarbonylcyclopent-3-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

184.07356 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.080836 139.2
[M+Na]+ 207.062778 146.0
[M-H]- 183.066284 141.5
[M+NH4]+ 202.107383 161.8
[M+K]+ 223.036718 145.5
[M+H-H2O]+ 167.070820 135.0
[M+HCOO]- 229.071761 160.8
[M+CH3COO]- 243.087411 176.0
[M+Na-2H]- 205.048226 142.6
[M]+ 184.07301142 139.8
[M]- 184.07410858 139.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe