CID 735785

3-bromo-4,5-diaminobenzotrifluoride

Structural Information

Molecular Formula
C7H6BrF3N2
SMILES
C1=C(C=C(C(=C1N)N)Br)C(F)(F)F
InChI
InChI=1S/C7H6BrF3N2/c8-4-1-3(7(9,10)11)2-5(12)6(4)13/h1-2H,12-13H2
InChIKey
OVGAPUVMLZWQQF-UHFFFAOYSA-N
Compound name
3-bromo-5-(trifluoromethyl)benzene-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

222
Patents

253.96664 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.97392 147.0
[M+Na]+ 276.95586 159.6
[M-H]- 252.95936 149.3
[M+NH4]+ 272.00046 166.9
[M+K]+ 292.92980 146.7
[M+H-H2O]+ 236.96390 144.0
[M+HCOO]- 298.96484 165.4
[M+CH3COO]- 312.98049 194.9
[M+Na-2H]- 274.94131 151.6
[M]+ 253.96609 158.1
[M]- 253.96719 158.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe