CID 23373

3-(p-(bis(2-chloroethyl)amino)benzylsulfonyl)-l-alanine

Structural Information

Molecular Formula
C14H20Cl2N2O4S
SMILES
C1=CC(=CC=C1CS(=O)(=O)CC(C(=O)O)N)N(CCCl)CCCl
InChI
InChI=1S/C14H20Cl2N2O4S/c15-5-7-18(8-6-16)12-3-1-11(2-4-12)9-23(21,22)10-13(17)14(19)20/h1-4,13H,5-10,17H2,(H,19,20)
InChIKey
YDMMNUBREJUGOU-UHFFFAOYSA-N
Compound name
2-amino-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylsulfonyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.0521 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.05938 185.0
[M+Na]+ 405.04132 192.7
[M+NH4]+ 400.08592 189.9
[M+K]+ 421.01526 186.7
[M-H]- 381.04482 184.3
[M+Na-2H]- 403.02677 187.2
[M]+ 382.05155 186.5
[M]- 382.05265 186.5
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.