CID 457623

Benzenemethanamine, 3-chloro-5-nitro-n-propyl-

Structural Information

Molecular Formula
C10H13ClN2O2
SMILES
CCCNCC1=CC(=CC(=C1)Cl)[N+](=O)[O-]
InChI
InChI=1S/C10H13ClN2O2/c1-2-3-12-7-8-4-9(11)6-10(5-8)13(14)15/h4-6,12H,2-3,7H2,1H3
InChIKey
XGSWOUXMTOEILL-UHFFFAOYSA-N
Compound name
N-[(3-chloro-5-nitrophenyl)methyl]propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

228.06656 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.07384 149.2
[M+Na]+ 251.05578 156.4
[M-H]- 227.05928 152.6
[M+NH4]+ 246.10038 167.3
[M+K]+ 267.02972 148.7
[M+H-H2O]+ 211.06382 148.6
[M+HCOO]- 273.06476 170.9
[M+CH3COO]- 287.08041 186.5
[M+Na-2H]- 249.04123 155.8
[M]+ 228.06601 150.4
[M]- 228.06711 150.4
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.