CID 17750713

886501-82-2

Structural Information

Molecular Formula
C9H10BrF
SMILES
CC1=CC(=CC(=C1F)C)CBr
InChI
InChI=1S/C9H10BrF/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4H,5H2,1-2H3
InChIKey
VWOKJGNBUPEMGW-UHFFFAOYSA-N
Compound name
5-(bromomethyl)-2-fluoro-1,3-dimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

215.995 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.00228 136.8
[M+Na]+ 238.98422 150.2
[M-H]- 214.98772 142.7
[M+NH4]+ 234.02882 159.9
[M+K]+ 254.95816 138.9
[M+H-H2O]+ 198.99226 136.9
[M+HCOO]- 260.99320 157.9
[M+CH3COO]- 275.00885 187.8
[M+Na-2H]- 236.96967 143.5
[M]+ 215.99445 155.3
[M]- 215.99555 155.3
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