CID 48279

66902-62-3

Structural Information

Molecular Formula
C14H20Cl2N2O3
SMILES
COC1=C(C=CC(=C1)CC(C(=O)O)N)N(CCCl)CCCl
InChI
InChI=1S/C14H20Cl2N2O3/c1-21-13-9-10(8-11(17)14(19)20)2-3-12(13)18(6-4-15)7-5-16/h2-3,9,11H,4-8,17H2,1H3,(H,19,20)
InChIKey
PDUXIBFAWGEDRX-UHFFFAOYSA-N
Compound name
2-amino-3-[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.08508 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.09236 174.8
[M+Na]+ 357.07430 180.7
[M-H]- 333.07780 177.0
[M+NH4]+ 352.11890 189.2
[M+K]+ 373.04824 176.4
[M+H-H2O]+ 317.08234 169.6
[M+HCOO]- 379.08328 187.7
[M+CH3COO]- 393.09893 213.8
[M+Na-2H]- 355.05975 173.8
[M]+ 334.08453 179.9
[M]- 334.08563 179.9
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.