CID 91647466

3-bromo-4-methyl-2-nitroaniline

Structural Information

Molecular Formula
C7H7BrN2O2
SMILES
CC1=C(C(=C(C=C1)N)[N+](=O)[O-])Br
InChI
InChI=1S/C7H7BrN2O2/c1-4-2-3-5(9)7(6(4)8)10(11)12/h2-3H,9H2,1H3
InChIKey
BVSGAMRDRXMGAB-UHFFFAOYSA-N
Compound name
3-bromo-4-methyl-2-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.96909 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.976366 139.8
[M+Na]+ 252.958308 151.5
[M-H]- 228.961814 146.3
[M+NH4]+ 248.002913 160.5
[M+K]+ 268.932248 136.6
[M+H-H2O]+ 212.966350 143.4
[M+HCOO]- 274.967291 163.6
[M+CH3COO]- 288.982941 184.4
[M+Na-2H]- 250.943756 147.6
[M]+ 229.96854142 156.4
[M]- 229.96963858 156.4
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

No patent data available for this compound.