CID 396672

Nsc703186

Structural Information

Molecular Formula
C21H20Br2O7
SMILES
CC1=C(C(=C(C=C1C(=O)C2=CC(=C(C(=C2C)Br)OC)C(=O)OC)C(=O)OC)OC)Br
InChI
InChI=1S/C21H20Br2O7/c1-9-11(7-13(20(25)29-5)18(27-3)15(9)22)17(24)12-8-14(21(26)30-6)19(28-4)16(23)10(12)2/h7-8H,1-6H3
InChIKey
QMEHGFUFRLXARX-UHFFFAOYSA-N
Compound name
methyl 3-bromo-5-(3-bromo-4-methoxy-5-methoxycarbonyl-2-methylbenzoyl)-2-methoxy-4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.9576 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.96488 187.0
[M+Na]+ 564.94682 196.3
[M-H]- 540.95032 196.0
[M+NH4]+ 559.99142 198.2
[M+K]+ 580.92076 183.3
[M+H-H2O]+ 524.95486 192.0
[M+HCOO]- 586.95580 199.7
[M+CH3COO]- 600.97145 241.2
[M+Na-2H]- 562.93227 185.2
[M]+ 541.95705 227.8
[M]- 541.95815 227.8
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

No patent data available for this compound.