CID 41916

N-(2-chloroethyl)-2-ethoxy-5-nitrobenzylamine

Structural Information

Molecular Formula
C11H15ClN2O3
SMILES
CCOC1=C(C=C(C=C1)[N+](=O)[O-])CNCCCl
InChI
InChI=1S/C11H15ClN2O3/c1-2-17-11-4-3-10(14(15)16)7-9(11)8-13-6-5-12/h3-4,7,13H,2,5-6,8H2,1H3
InChIKey
VMCCMKJABCHXOV-UHFFFAOYSA-N
Compound name
2-chloro-N-[(2-ethoxy-5-nitrophenyl)methyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.07712 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.08440 156.8
[M+Na]+ 281.06634 163.4
[M-H]- 257.06984 160.0
[M+NH4]+ 276.11094 173.6
[M+K]+ 297.04028 155.9
[M+H-H2O]+ 241.07438 155.7
[M+HCOO]- 303.07532 178.4
[M+CH3COO]- 317.09097 191.6
[M+Na-2H]- 279.05179 163.0
[M]+ 258.07657 159.7
[M]- 258.07767 159.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.