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

1
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

patents stripe