CID 585534

1-(bromomethyl)-3-methoxy-5-methylbenzene

Structural Information

Molecular Formula
C9H11BrO
SMILES
CC1=CC(=CC(=C1)OC)CBr
InChI
InChI=1S/C9H11BrO/c1-7-3-8(6-10)5-9(4-7)11-2/h3-5H,6H2,1-2H3
InChIKey
MKSIZXUATJUOTA-UHFFFAOYSA-N
Compound name
1-(bromomethyl)-3-methoxy-5-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

89
Patents

213.99933 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.00661 136.8
[M+Na]+ 236.98855 149.1
[M-H]- 212.99205 143.5
[M+NH4]+ 232.03315 159.6
[M+K]+ 252.96249 138.8
[M+H-H2O]+ 196.99659 137.4
[M+HCOO]- 258.99753 159.0
[M+CH3COO]- 273.01318 186.0
[M+Na-2H]- 234.97400 144.6
[M]+ 213.99878 157.3
[M]- 213.99988 157.3
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