CID 5355579

2-butenedioic acid (2z)-, 1,4-diphenyl ester

Structural Information

Molecular Formula
C16H12O4
SMILES
C1=CC=C(C=C1)OC(=O)/C=C/C(=O)OC2=CC=CC=C2
InChI
InChI=1S/C16H12O4/c17-15(19-13-7-3-1-4-8-13)11-12-16(18)20-14-9-5-2-6-10-14/h1-12H/b12-11+
InChIKey
WTIFDVLCDRBEJK-VAWYXSNFSA-N
Compound name
diphenyl (E)-but-2-enedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1645
Patents

268.07355 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.080826 159.9
[M+Na]+ 291.062768 165.8
[M-H]- 267.066274 166.1
[M+NH4]+ 286.107373 175.4
[M+K]+ 307.036708 163.0
[M+H-H2O]+ 251.070810 151.8
[M+HCOO]- 313.071751 183.0
[M+CH3COO]- 327.087401 193.5
[M+Na-2H]- 289.048216 164.4
[M]+ 268.07300142 161.7
[M]- 268.07409858 161.7
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