CID 14577494

2-bromo-3-nitroaniline

Structural Information

Molecular Formula
C6H5BrN2O2
SMILES
C1=CC(=C(C(=C1)[N+](=O)[O-])Br)N
InChI
InChI=1S/C6H5BrN2O2/c7-6-4(8)2-1-3-5(6)9(10)11/h1-3H,8H2
InChIKey
GDKBUWQOCGJBFX-UHFFFAOYSA-N
Compound name
2-bromo-3-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

215.95345 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.960726 135.4
[M+Na]+ 238.942668 146.7
[M-H]- 214.946174 141.7
[M+NH4]+ 233.987273 156.4
[M+K]+ 254.916608 132.0
[M+H-H2O]+ 198.950710 139.0
[M+HCOO]- 260.951651 159.6
[M+CH3COO]- 274.967301 180.4
[M+Na-2H]- 236.928116 144.3
[M]+ 215.95290142 151.4
[M]- 215.95399858 151.4
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