CID 47888

Brn 2898767

Structural Information

Molecular Formula
C22H35Cl2NO2
SMILES
CCCCCCCCCCOC(=O)CC1=CC=C(C=C1)N(CCCl)CCCl
InChI
InChI=1S/C22H35Cl2NO2/c1-2-3-4-5-6-7-8-9-18-27-22(26)19-20-10-12-21(13-11-20)25(16-14-23)17-15-24/h10-13H,2-9,14-19H2,1H3
InChIKey
VEYPUIZXSXBCGC-UHFFFAOYSA-N
Compound name
decyl 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.2045 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.21178 204.9
[M+Na]+ 438.19372 208.3
[M-H]- 414.19722 207.0
[M+NH4]+ 433.23832 217.2
[M+K]+ 454.16766 201.8
[M+H-H2O]+ 398.20176 197.6
[M+HCOO]- 460.20270 216.7
[M+CH3COO]- 474.21835 230.3
[M+Na-2H]- 436.17917 202.5
[M]+ 415.20395 215.1
[M]- 415.20505 215.1
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.