CID 67053581

3-bromo-5-(difluoromethoxy)aniline

Structural Information

Molecular Formula
C7H6BrF2NO
SMILES
C1=C(C=C(C=C1OC(F)F)Br)N
InChI
InChI=1S/C7H6BrF2NO/c8-4-1-5(11)3-6(2-4)12-7(9)10/h1-3,7H,11H2
InChIKey
BSJSHGSLFVAXAK-UHFFFAOYSA-N
Compound name
3-bromo-5-(difluoromethoxy)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

236.96008 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.967356 141.1
[M+Na]+ 259.949298 152.9
[M-H]- 235.952804 144.8
[M+NH4]+ 254.993903 162.0
[M+K]+ 275.923238 141.7
[M+H-H2O]+ 219.957340 139.1
[M+HCOO]- 281.958281 161.1
[M+CH3COO]- 295.973931 190.1
[M+Na-2H]- 257.934746 146.3
[M]+ 236.95953142 156.2
[M]- 236.96062858 156.2
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