CID 69334483

3,4-difluoro-2-methylbenzyl bromide

Structural Information

Molecular Formula
C8H7BrF2
SMILES
CC1=C(C=CC(=C1F)F)CBr
InChI
InChI=1S/C8H7BrF2/c1-5-6(4-9)2-3-7(10)8(5)11/h2-3H,4H2,1H3
InChIKey
PCNUZZZNWKGDTB-UHFFFAOYSA-N
Compound name
1-(bromomethyl)-3,4-difluoro-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

219.96992 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.97720 136.3
[M+Na]+ 242.95914 150.0
[M-H]- 218.96264 140.9
[M+NH4]+ 238.00374 159.0
[M+K]+ 258.93308 138.6
[M+H-H2O]+ 202.96718 135.6
[M+HCOO]- 264.96812 156.6
[M+CH3COO]- 278.98377 187.5
[M+Na-2H]- 240.94459 142.7
[M]+ 219.96937 153.2
[M]- 219.97047 153.2
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