CID 3068104

Benzenamine, n,n-bis(2-chloroethyl)-4-(octyloxy)-

Structural Information

Molecular Formula
C18H29Cl2NO
SMILES
CCCCCCCCOC1=CC=C(C=C1)N(CCCl)CCCl
InChI
InChI=1S/C18H29Cl2NO/c1-2-3-4-5-6-7-16-22-18-10-8-17(9-11-18)21(14-12-19)15-13-20/h8-11H,2-7,12-16H2,1H3
InChIKey
VMMDKIGKOMDJTF-UHFFFAOYSA-N
Compound name
N,N-bis(2-chloroethyl)-4-octoxyaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.16263 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.16991 185.1
[M+Na]+ 368.15185 190.1
[M-H]- 344.15535 187.7
[M+NH4]+ 363.19645 200.3
[M+K]+ 384.12579 184.1
[M+H-H2O]+ 328.15989 178.5
[M+HCOO]- 390.16083 198.7
[M+CH3COO]- 404.17648 217.6
[M+Na-2H]- 366.13730 185.8
[M]+ 345.16208 193.6
[M]- 345.16318 193.6
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.