CID 808194

78977-89-6

Structural Information

Molecular Formula
C14H14O3
SMILES
CC1=CC=C(C=C1)C2=C(C(=O)CC2)CC(=O)O
InChI
InChI=1S/C14H14O3/c1-9-2-4-10(5-3-9)11-6-7-13(15)12(11)8-14(16)17/h2-5H,6-8H2,1H3,(H,16,17)
InChIKey
BALIATPFOUBDIU-UHFFFAOYSA-N
Compound name
2-[2-(4-methylphenyl)-5-oxocyclopenten-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

21
Patents

230.0943 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.101576 150.0
[M+Na]+ 253.083518 158.0
[M-H]- 229.087024 156.0
[M+NH4]+ 248.128123 169.3
[M+K]+ 269.057458 154.6
[M+H-H2O]+ 213.091560 144.1
[M+HCOO]- 275.092501 172.3
[M+CH3COO]- 289.108151 188.5
[M+Na-2H]- 251.068966 151.0
[M]+ 230.09375142 150.1
[M]- 230.09484858 150.1
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