CID 70802

2-bromo-1,3,5-trimethoxybenzene

Structural Information

Molecular Formula
C9H11BrO3
SMILES
COC1=CC(=C(C(=C1)OC)Br)OC
InChI
InChI=1S/C9H11BrO3/c1-11-6-4-7(12-2)9(10)8(5-6)13-3/h4-5H,1-3H3
InChIKey
BPWYNWSOQOXOPI-UHFFFAOYSA-N
Compound name
2-bromo-1,3,5-trimethoxybenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

110
Patents

245.98917 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.99645 141.5
[M+Na]+ 268.97839 154.4
[M-H]- 244.98189 148.5
[M+NH4]+ 264.02299 163.2
[M+K]+ 284.95233 145.0
[M+H-H2O]+ 228.98643 141.6
[M+HCOO]- 290.98737 164.0
[M+CH3COO]- 305.00302 190.8
[M+Na-2H]- 266.96384 148.7
[M]+ 245.98862 165.0
[M]- 245.98972 165.0
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

patents stripe