CID 720606

N-(4-bromo-3-nitrophenyl)-n,n-dimethylamine

Structural Information

Molecular Formula
C8H9BrN2O2
SMILES
CN(C)C1=CC(=C(C=C1)Br)[N+](=O)[O-]
InChI
InChI=1S/C8H9BrN2O2/c1-10(2)6-3-4-7(9)8(5-6)11(12)13/h3-5H,1-2H3
InChIKey
NMLRNMMRKWXQLD-UHFFFAOYSA-N
Compound name
4-bromo-N,N-dimethyl-3-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

243.98474 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.992016 144.1
[M+Na]+ 266.973958 154.7
[M-H]- 242.977464 151.9
[M+NH4]+ 262.018563 164.8
[M+K]+ 282.947898 141.3
[M+H-H2O]+ 226.982000 147.2
[M+HCOO]- 288.982941 168.7
[M+CH3COO]- 302.998591 190.2
[M+Na-2H]- 264.959406 152.2
[M]+ 243.98419142 162.7
[M]- 243.98528858 162.7
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