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

19
Patents

236.96008 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.96736 141.1
[M+Na]+ 259.94930 152.9
[M-H]- 235.95280 144.8
[M+NH4]+ 254.99390 162.0
[M+K]+ 275.92324 141.7
[M+H-H2O]+ 219.95734 139.1
[M+HCOO]- 281.95828 161.1
[M+CH3COO]- 295.97393 190.1
[M+Na-2H]- 257.93475 146.3
[M]+ 236.95953 156.2
[M]- 236.96063 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