CID 118276683

Qbs10072s

Structural Information

Molecular Formula
C15H22Cl2N2O2
SMILES
CC1=C(C=C(C=C1)N(CCCl)CCCl)C[C@@H](CC(=O)O)N
InChI
InChI=1S/C15H22Cl2N2O2/c1-11-2-3-14(19(6-4-16)7-5-17)9-12(11)8-13(18)10-15(20)21/h2-3,9,13H,4-8,10,18H2,1H3,(H,20,21)/t13-/m0/s1
InChIKey
CWYYHMPCMCTGFA-ZDUSSCGKSA-N
Compound name
(3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

332.10583 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.11311 176.6
[M+Na]+ 355.09505 186.5
[M+NH4]+ 350.13965 183.0
[M+K]+ 371.06899 180.2
[M-H]- 331.09855 178.0
[M+Na-2H]- 353.08050 180.0
[M]+ 332.10528 178.7
[M]- 332.10638 178.7
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

patents stripe