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 177.4
[M+Na]+ 355.09505 183.0
[M-H]- 331.09855 179.4
[M+NH4]+ 350.13965 191.9
[M+K]+ 371.06899 177.7
[M+H-H2O]+ 315.10309 172.2
[M+HCOO]- 377.10403 189.6
[M+CH3COO]- 391.11968 214.6
[M+Na-2H]- 353.08050 175.6
[M]+ 332.10528 181.4
[M]- 332.10638 181.4
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