CID 5468990

Nsc680780

Structural Information

Molecular Formula
C16H12O4
SMILES
COC(=O)C1=CC=C(C=C1)/C=C/C2=CC(=O)C=CC2=O
InChI
InChI=1S/C16H12O4/c1-20-16(19)12-5-2-11(3-6-12)4-7-13-10-14(17)8-9-15(13)18/h2-10H,1H3/b7-4+
InChIKey
NTYYEKMWOOODIR-QPJJXVBHSA-N
Compound name
methyl 4-[(E)-2-(3,6-dioxocyclohexa-1,4-dien-1-yl)ethenyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

268.07355 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.08083 157.2
[M+Na]+ 291.06277 165.5
[M-H]- 267.06627 164.3
[M+NH4]+ 286.10737 173.6
[M+K]+ 307.03671 161.9
[M+H-H2O]+ 251.07081 149.8
[M+HCOO]- 313.07175 180.2
[M+CH3COO]- 327.08740 196.4
[M+Na-2H]- 289.04822 160.1
[M]+ 268.07300 158.9
[M]- 268.07410 158.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.