CID 258042

4-bromo-n-methyl-2-nitroaniline

Structural Information

Molecular Formula
C7H7BrN2O2
SMILES
CNC1=C(C=C(C=C1)Br)[N+](=O)[O-]
InChI
InChI=1S/C7H7BrN2O2/c1-9-6-3-2-5(8)4-7(6)10(11)12/h2-4,9H,1H3
InChIKey
IFTUKVAJYOQKRS-UHFFFAOYSA-N
Compound name
4-bromo-N-methyl-2-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

285
Patents

229.96909 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.97637 139.4
[M+Na]+ 252.95831 150.3
[M-H]- 228.96181 146.0
[M+NH4]+ 248.00291 160.1
[M+K]+ 268.93225 135.7
[M+H-H2O]+ 212.96635 142.8
[M+HCOO]- 274.96729 163.8
[M+CH3COO]- 288.98294 184.0
[M+Na-2H]- 250.94376 148.8
[M]+ 229.96854 156.6
[M]- 229.96964 156.6
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