CID 389289

Nsc685107

Structural Information

Molecular Formula
C18H17BrO4
SMILES
CC(C)OC(=O)C1=CC=C(C=C1)CCC2=CC(=O)C(=CC2=O)Br
InChI
InChI=1S/C18H17BrO4/c1-11(2)23-18(22)13-6-3-12(4-7-13)5-8-14-9-17(21)15(19)10-16(14)20/h3-4,6-7,9-11H,5,8H2,1-2H3
InChIKey
ZFNBSVGEBQKXEG-UHFFFAOYSA-N
Compound name
propan-2-yl 4-[2-(4-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

376.031 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.03828 176.8
[M+Na]+ 399.02022 186.8
[M-H]- 375.02372 185.8
[M+NH4]+ 394.06482 192.7
[M+K]+ 414.99416 175.7
[M+H-H2O]+ 359.02826 175.2
[M+HCOO]- 421.02920 195.2
[M+CH3COO]- 435.04485 214.1
[M+Na-2H]- 397.00567 177.8
[M]+ 376.03045 198.0
[M]- 376.03155 198.0
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