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 181.1
[M+Na]+ 405.04132 186.0
[M-H]- 381.04482 183.4
[M+NH4]+ 400.08592 193.6
[M+K]+ 421.01526 180.8
[M+H-H2O]+ 365.04936 176.2
[M+HCOO]- 427.05030 187.6
[M+CH3COO]- 441.06595 217.0
[M+Na-2H]- 403.02677 180.1
[M]+ 382.05155 187.2
[M]- 382.05265 187.2
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.