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]+ 350.049876 173.1
[M+Na]+ 372.031818 181.0
[M-H]- 348.035324 183.0
[M+NH4]+ 367.076423 188.9
[M+K]+ 388.005758 165.9
[M+H-H2O]+ 332.039860 173.7
[M+HCOO]- 394.040801 197.3
[M+CH3COO]- 408.056451 211.4
[M+Na-2H]- 370.017266 179.7
[M]+ 349.04205142 191.1
[M]- 349.04314858 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.