CID 5972385

(e)-4-(3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl)benzoic acid

Structural Information

Molecular Formula
C17H14O4
SMILES
COC1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C17H14O4/c1-21-15-9-7-13(8-10-15)16(18)11-4-12-2-5-14(6-3-12)17(19)20/h2-11H,1H3,(H,19,20)/b11-4+
InChIKey
GQUJUYRCDKOOAM-NYYWCZLTSA-N
Compound name
4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

282.0892 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.09648 163.1
[M+Na]+ 305.07842 169.8
[M-H]- 281.08192 168.5
[M+NH4]+ 300.12302 177.8
[M+K]+ 321.05236 166.0
[M+H-H2O]+ 265.08646 155.5
[M+HCOO]- 327.08740 184.4
[M+CH3COO]- 341.10305 197.7
[M+Na-2H]- 303.06387 165.3
[M]+ 282.08865 164.4
[M]- 282.08975 164.4
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