CID 49859592

3-(cyclohexa-1,3-dien-1-yl)-2-oxopropanoate

Structural Information

Molecular Formula
C9H10O3
SMILES
C1CC(=CC=C1)CC(=O)C(=O)O
InChI
InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-2,4H,3,5-6H2,(H,11,12)
InChIKey
YFTRWHCSHCKDRJ-UHFFFAOYSA-N
Compound name
3-cyclohexa-1,3-dien-1-yl-2-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

2
Patents

166.06299 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.07027 134.6
[M+Na]+ 189.05221 145.1
[M+NH4]+ 184.09681 141.9
[M+K]+ 205.02615 140.5
[M-H]- 165.05571 134.8
[M+Na-2H]- 187.03766 139.5
[M]+ 166.06244 135.8
[M]- 166.06354 135.8
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