CID 139596333

Dtxsid801028390

Structural Information

Molecular Formula
C19H19BrO7
SMILES
CC1=C(C=CC(=C1C(=O)C2=C(C(=C(C=C2C(=O)O)OC)OC)OC)OC)Br
InChI
InChI=1S/C19H19BrO7/c1-9-11(20)6-7-12(24-2)14(9)16(21)15-10(19(22)23)8-13(25-3)17(26-4)18(15)27-5/h6-8H,1-5H3,(H,22,23)
InChIKey
NWTKUSGTJGRINP-UHFFFAOYSA-N
Compound name
2-(3-bromo-6-methoxy-2-methylbenzoyl)-3,4,5-trimethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

438.03143 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.03871 186.2
[M+Na]+ 461.02065 197.2
[M-H]- 437.02415 194.7
[M+NH4]+ 456.06525 199.2
[M+K]+ 476.99459 188.0
[M+H-H2O]+ 421.02869 183.7
[M+HCOO]- 483.02963 204.1
[M+CH3COO]- 497.04528 225.6
[M+Na-2H]- 459.00610 185.5
[M]+ 438.03088 212.8
[M]- 438.03198 212.8
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

No patent data available for this compound.