CID 54933

N,n-bis(2-chloroethyl)-p-hexyloxyaniline

Structural Information

Molecular Formula
C16H25Cl2NO
SMILES
CCCCCCOC1=CC=C(C=C1)N(CCCl)CCCl
InChI
InChI=1S/C16H25Cl2NO/c1-2-3-4-5-14-20-16-8-6-15(7-9-16)19(12-10-17)13-11-18/h6-9H,2-5,10-14H2,1H3
InChIKey
DDYJOWOZCRCCNY-UHFFFAOYSA-N
Compound name
N,N-bis(2-chloroethyl)-4-hexoxyaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.13132 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.13860 175.9
[M+Na]+ 340.12054 181.8
[M-H]- 316.12404 178.9
[M+NH4]+ 335.16514 192.3
[M+K]+ 356.09448 176.3
[M+H-H2O]+ 300.12858 169.8
[M+HCOO]- 362.12952 190.2
[M+CH3COO]- 376.14517 211.8
[M+Na-2H]- 338.10599 177.8
[M]+ 317.13077 183.8
[M]- 317.13187 183.8
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.