CID 389014

Nsc684496

Structural Information

Molecular Formula
C18H18O4
SMILES
CC(C)OC(=O)C1=CC=C(C=C1)CCC2=CC(=O)C=CC2=O
InChI
InChI=1S/C18H18O4/c1-12(2)22-18(21)14-6-3-13(4-7-14)5-8-15-11-16(19)9-10-17(15)20/h3-4,6-7,9-12H,5,8H2,1-2H3
InChIKey
STLHEFVFTLZREP-UHFFFAOYSA-N
Compound name
propan-2-yl 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

298.1205 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.12778 167.4
[M+Na]+ 321.10972 174.1
[M-H]- 297.11322 174.1
[M+NH4]+ 316.15432 182.5
[M+K]+ 337.08366 171.2
[M+H-H2O]+ 281.11776 159.7
[M+HCOO]- 343.11870 188.5
[M+CH3COO]- 357.13435 204.7
[M+Na-2H]- 319.09517 168.0
[M]+ 298.11995 170.0
[M]- 298.12105 170.0
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