CID 47877

Brn 2879160

Structural Information

Molecular Formula
C16H23Cl2NO2
SMILES
CCCCOC(=O)CC1=CC=C(C=C1)N(CCCl)CCCl
InChI
InChI=1S/C16H23Cl2NO2/c1-2-3-12-21-16(20)13-14-4-6-15(7-5-14)19(10-8-17)11-9-18/h4-7H,2-3,8-13H2,1H3
InChIKey
BAKGUOSIFRQDLJ-UHFFFAOYSA-N
Compound name
butyl 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.1106 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.11788 176.1
[M+Na]+ 354.09982 188.0
[M+NH4]+ 349.14442 183.6
[M+K]+ 370.07376 179.6
[M-H]- 330.10332 178.2
[M+Na-2H]- 352.08527 181.4
[M]+ 331.11005 178.9
[M]- 331.11115 178.9
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.