CID 16074535

(z)-2-hydroxy-4-[3-(4-methylbenzoyl)phenyl]-4-oxo-but-2-enoic acid

Structural Information

Molecular Formula
C18H14O5
SMILES
CC1=CC=C(C=C1)C(=O)C2=CC=CC(=C2)/C(=C/C(=O)C(=O)O)/O
InChI
InChI=1S/C18H14O5/c1-11-5-7-12(8-6-11)17(21)14-4-2-3-13(9-14)15(19)10-16(20)18(22)23/h2-10,19H,1H3,(H,22,23)/b15-10-
InChIKey
HLUDGSJOVZNLRE-GDNBJRDFSA-N
Compound name
(Z)-4-hydroxy-4-[3-(4-methylbenzoyl)phenyl]-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.08414 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.09142 168.8
[M+Na]+ 333.07336 174.2
[M-H]- 309.07686 172.8
[M+NH4]+ 328.11796 181.2
[M+K]+ 349.04730 170.7
[M+H-H2O]+ 293.08140 161.5
[M+HCOO]- 355.08234 186.6
[M+CH3COO]- 369.09799 201.7
[M+Na-2H]- 331.05881 167.8
[M]+ 310.08359 168.2
[M]- 310.08469 168.2
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

No patent data available for this compound.