CID 5067511

1,3,5-tribromo-2-methoxy-4-methylbenzene

Structural Information

Molecular Formula
C8H7Br3O
SMILES
CC1=C(C(=C(C=C1Br)Br)OC)Br
InChI
InChI=1S/C8H7Br3O/c1-4-5(9)3-6(10)8(12-2)7(4)11/h3H,1-2H3
InChIKey
NMPPAMFEYWGNCI-UHFFFAOYSA-N
Compound name
1,3,5-tribromo-2-methoxy-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

355.8047 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.81198 137.2
[M+Na]+ 378.79392 146.3
[M-H]- 354.79742 143.2
[M+NH4]+ 373.83852 152.6
[M+K]+ 394.76786 131.3
[M+H-H2O]+ 338.80196 152.1
[M+HCOO]- 400.80290 148.0
[M+CH3COO]- 414.81855 221.1
[M+Na-2H]- 376.77937 142.6
[M]+ 355.80415 179.1
[M]- 355.80525 179.1
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