CID 47882

66232-30-2

Structural Information

Molecular Formula
C30H51Cl2NO2
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)CC1=CC=C(C=C1)N(CCCl)CCCl
InChI
InChI=1S/C30H51Cl2NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-35-30(34)27-28-18-20-29(21-19-28)33(24-22-31)25-23-32/h18-21H,2-17,22-27H2,1H3
InChIKey
XHDQZPFSXMCVDF-UHFFFAOYSA-N
Compound name
octadecyl 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.3297 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.33698 240.1
[M+Na]+ 550.31892 240.1
[M-H]- 526.32242 240.6
[M+NH4]+ 545.36352 247.8
[M+K]+ 566.29286 231.7
[M+H-H2O]+ 510.32696 231.2
[M+HCOO]- 572.32790 249.2
[M+CH3COO]- 586.34355 252.8
[M+Na-2H]- 548.30437 233.5
[M]+ 527.32915 253.1
[M]- 527.33025 253.1
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.