CID 5974179

(e)-4-(3-oxo-3-(p-tolyl)prop-1-en-1-yl)benzoic acid

Structural Information

Molecular Formula
C17H14O3
SMILES
CC1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C17H14O3/c1-12-2-7-14(8-3-12)16(18)11-6-13-4-9-15(10-5-13)17(19)20/h2-11H,1H3,(H,19,20)/b11-6+
InChIKey
BSLRAXYXGADQNG-IZZDOVSWSA-N
Compound name
4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

266.0943 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.10158 159.9
[M+Na]+ 289.08352 166.8
[M-H]- 265.08702 165.3
[M+NH4]+ 284.12812 175.4
[M+K]+ 305.05746 162.4
[M+H-H2O]+ 249.09156 152.6
[M+HCOO]- 311.09250 181.0
[M+CH3COO]- 325.10815 195.5
[M+Na-2H]- 287.06897 162.1
[M]+ 266.09375 159.8
[M]- 266.09485 159.8
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