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

literature stripe

Patent stripe

patents stripe