CID 457624

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

Structural Information

Molecular Formula
C11H15ClN2O2
SMILES
CCCCNCC1=CC(=CC(=C1)Cl)[N+](=O)[O-]
InChI
InChI=1S/C11H15ClN2O2/c1-2-3-4-13-8-9-5-10(12)7-11(6-9)14(15)16/h5-7,13H,2-4,8H2,1H3
InChIKey
LQKPXLHAQOGOCI-UHFFFAOYSA-N
Compound name
N-[(3-chloro-5-nitrophenyl)methyl]butan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

242.0822 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.08948 154.1
[M+Na]+ 265.07142 160.8
[M-H]- 241.07492 157.2
[M+NH4]+ 260.11602 171.6
[M+K]+ 281.04536 152.8
[M+H-H2O]+ 225.07946 153.2
[M+HCOO]- 287.08040 175.4
[M+CH3COO]- 301.09605 189.6
[M+Na-2H]- 263.05687 160.0
[M]+ 242.08165 155.6
[M]- 242.08275 155.6
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.