CID 485413

Benzenemethanamine, 3-nitro-n-pentyl-

Structural Information

Molecular Formula
C12H18N2O2
SMILES
CCCCCNCC1=CC(=CC=C1)[N+](=O)[O-]
InChI
InChI=1S/C12H18N2O2/c1-2-3-4-8-13-10-11-6-5-7-12(9-11)14(15)16/h5-7,9,13H,2-4,8,10H2,1H3
InChIKey
DEHPRFDGWMBMFJ-UHFFFAOYSA-N
Compound name
N-[(3-nitrophenyl)methyl]pentan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

222.13683 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.14411 151.1
[M+Na]+ 245.12605 156.1
[M-H]- 221.12955 154.3
[M+NH4]+ 240.17065 168.4
[M+K]+ 261.09999 149.7
[M+H-H2O]+ 205.13409 148.9
[M+HCOO]- 267.13503 176.9
[M+CH3COO]- 281.15068 187.7
[M+Na-2H]- 243.11150 158.0
[M]+ 222.13628 150.7
[M]- 222.13738 150.7
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

No patent data available for this compound.