CID 485412

Benzenemethanamine, n-butyl-3-nitro-

Structural Information

Molecular Formula
C11H16N2O2
SMILES
CCCCNCC1=CC(=CC=C1)[N+](=O)[O-]
InChI
InChI=1S/C11H16N2O2/c1-2-3-7-12-9-10-5-4-6-11(8-10)13(14)15/h4-6,8,12H,2-3,7,9H2,1H3
InChIKey
LFIUBWLELXVDML-UHFFFAOYSA-N
Compound name
N-[(3-nitrophenyl)methyl]butan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

208.12119 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.12847 146.3
[M+Na]+ 231.11041 151.8
[M-H]- 207.11391 149.7
[M+NH4]+ 226.15501 164.2
[M+K]+ 247.08435 145.6
[M+H-H2O]+ 191.11845 144.3
[M+HCOO]- 253.11939 172.4
[M+CH3COO]- 267.13504 184.7
[M+Na-2H]- 229.09586 153.8
[M]+ 208.12064 145.5
[M]- 208.12174 145.5
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

No patent data available for this compound.