CID 387145

Nsc680649

Structural Information

Molecular Formula
C16H14O4
SMILES
COC(=O)C1=CC=C(C=C1)CCC2=CC(=O)C=CC2=O
InChI
InChI=1S/C16H14O4/c1-20-16(19)12-5-2-11(3-6-12)4-7-13-10-14(17)8-9-15(13)18/h2-3,5-6,8-10H,4,7H2,1H3
InChIKey
BTNNCURRMDNBNL-UHFFFAOYSA-N
Compound name
methyl 4-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

270.0892 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.09648 158.4
[M+Na]+ 293.07842 166.3
[M-H]- 269.08192 165.4
[M+NH4]+ 288.12302 174.7
[M+K]+ 309.05236 163.4
[M+H-H2O]+ 253.08646 151.0
[M+HCOO]- 315.08740 181.2
[M+CH3COO]- 329.10305 197.8
[M+Na-2H]- 291.06387 161.3
[M]+ 270.08865 160.9
[M]- 270.08975 160.9
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

patents stripe