CID 3025298

N-(2-phenoxyethyl)-bis(2-chloroethyl)amine hydrochloride

Structural Information

Molecular Formula
C12H17Cl2NO
SMILES
C1=CC=C(C=C1)OCCN(CCCl)CCCl
InChI
InChI=1S/C12H17Cl2NO/c13-6-8-15(9-7-14)10-11-16-12-4-2-1-3-5-12/h1-5H,6-11H2
InChIKey
URLYFRDHCDGEPS-UHFFFAOYSA-N
Compound name
N,N-bis(2-chloroethyl)-2-phenoxyethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

261.06873 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.07601 157.7
[M+Na]+ 284.05795 164.3
[M-H]- 260.06145 161.0
[M+NH4]+ 279.10255 175.9
[M+K]+ 300.03189 159.7
[M+H-H2O]+ 244.06599 152.1
[M+HCOO]- 306.06693 173.3
[M+CH3COO]- 320.08258 199.0
[M+Na-2H]- 282.04340 162.4
[M]+ 261.06818 163.7
[M]- 261.06928 163.7
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

patents stripe