CID 5272792

(e)-4-(3-(2-hydroxyphenyl)-3-oxoprop-1-en-1-yl)benzoic acid

Structural Information

Molecular Formula
C16H12O4
SMILES
C1=CC=C(C(=C1)C(=O)/C=C/C2=CC=C(C=C2)C(=O)O)O
InChI
InChI=1S/C16H12O4/c17-14-4-2-1-3-13(14)15(18)10-7-11-5-8-12(9-6-11)16(19)20/h1-10,17H,(H,19,20)/b10-7+
InChIKey
JOALTNNELYVHQD-JXMROGBWSA-N
Compound name
4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

268.07355 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.08083 158.9
[M+Na]+ 291.06277 165.7
[M-H]- 267.06627 163.2
[M+NH4]+ 286.10737 173.5
[M+K]+ 307.03671 161.3
[M+H-H2O]+ 251.07081 151.9
[M+HCOO]- 313.07175 179.1
[M+CH3COO]- 327.08740 192.3
[M+Na-2H]- 289.04822 161.2
[M]+ 268.07300 158.1
[M]- 268.07410 158.1
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