CID 3065106

Benzenemethanamine, n-(4-bromophenyl)-4-(dimethylamino)-3-nitro-

Structural Information

Molecular Formula
C15H16BrN3O2
SMILES
CN(C)C1=C(C=C(C=C1)CNC2=CC=C(C=C2)Br)[N+](=O)[O-]
InChI
InChI=1S/C15H16BrN3O2/c1-18(2)14-8-3-11(9-15(14)19(20)21)10-17-13-6-4-12(16)5-7-13/h3-9,17H,10H2,1-2H3
InChIKey
FSINWBGYJUVHKA-UHFFFAOYSA-N
Compound name
4-[(4-bromoanilino)methyl]-N,N-dimethyl-2-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.0426 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.04988 173.1
[M+Na]+ 372.03182 181.0
[M-H]- 348.03532 183.0
[M+NH4]+ 367.07642 188.9
[M+K]+ 388.00576 165.9
[M+H-H2O]+ 332.03986 173.7
[M+HCOO]- 394.04080 197.3
[M+CH3COO]- 408.05645 211.4
[M+Na-2H]- 370.01727 179.7
[M]+ 349.04205 191.1
[M]- 349.04315 191.1
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.