CID 3053404

Brn 3004118

Structural Information

Molecular Formula
C16H17Cl2NO3S
SMILES
C1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC(=C2)N(CCCl)CCCl
InChI
InChI=1S/C16H17Cl2NO3S/c17-9-11-19(12-10-18)14-5-4-8-16(13-14)23(20,21)22-15-6-2-1-3-7-15/h1-8,13H,9-12H2
InChIKey
GGZAWYUQKKSFAR-UHFFFAOYSA-N
Compound name
phenyl 3-[bis(2-chloroethyl)amino]benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.0306 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.03788 183.4
[M+Na]+ 396.01982 197.1
[M+NH4]+ 391.06442 191.4
[M+K]+ 411.99376 186.8
[M-H]- 372.02332 187.3
[M+Na-2H]- 394.00527 191.6
[M]+ 373.03005 187.6
[M]- 373.03115 187.6
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.