CID 3051597

S-(4-(bis(2-chloroethyl)amino)phenyl) octadecanethioate

Structural Information

Molecular Formula
C28H47Cl2NOS
SMILES
CCCCCCCCCCCCCCCCCC(=O)SC1=CC=C(C=C1)N(CCCl)CCCl
InChI
InChI=1S/C28H47Cl2NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)33-27-20-18-26(19-21-27)31(24-22-29)25-23-30/h18-21H,2-17,22-25H2,1H3
InChIKey
XMZWSZSKBOFKRR-UHFFFAOYSA-N
Compound name
S-[4-[bis(2-chloroethyl)amino]phenyl] octadecanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.2755 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.28278 230.5
[M+Na]+ 538.26472 231.1
[M-H]- 514.26822 231.7
[M+NH4]+ 533.30932 239.4
[M+K]+ 554.23866 222.0
[M+H-H2O]+ 498.27276 222.4
[M+HCOO]- 560.27370 234.9
[M+CH3COO]- 574.28935 248.6
[M+Na-2H]- 536.25017 223.0
[M]+ 515.27495 243.2
[M]- 515.27605 243.2
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.