CID 5280421

(3z)-4-(2-carboxyphenyl)-2-oxobut-3-enoate(2-)

Structural Information

Molecular Formula
C11H8O5
SMILES
C1=CC=C(C(=C1)/C=C/C(=O)C(=O)O)C(=O)O
InChI
InChI=1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/b6-5+
InChIKey
APKXMKWCGDBYNV-AATRIKPKSA-N
Compound name
2-[(E)-3-carboxy-3-oxoprop-1-enyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

81
Patents

220.03717 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.04445 143.9
[M+Na]+ 243.02639 150.6
[M-H]- 219.02989 144.9
[M+NH4]+ 238.07099 160.4
[M+K]+ 259.00033 148.3
[M+H-H2O]+ 203.03443 138.3
[M+HCOO]- 265.03537 163.7
[M+CH3COO]- 279.05102 182.3
[M+Na-2H]- 241.01184 145.8
[M]+ 220.03662 143.6
[M]- 220.03772 143.6
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