CID 40457

Dl-n-(3-(bis(2-chloroethyl)amino)-4-methylbenzoyl)alanine sodium salt

Structural Information

Molecular Formula
C15H20Cl2N2O3
SMILES
CC1=C(C=C(C=C1)C(=O)NC(C)C(=O)O)N(CCCl)CCCl
InChI
InChI=1S/C15H20Cl2N2O3/c1-10-3-4-12(14(20)18-11(2)15(21)22)9-13(10)19(7-5-16)8-6-17/h3-4,9,11H,5-8H2,1-2H3,(H,18,20)(H,21,22)
InChIKey
FAFSIGAQUUPWEZ-UHFFFAOYSA-N
Compound name
2-[[3-[bis(2-chloroethyl)amino]-4-methylbenzoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.08508 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.09236 177.8
[M+Na]+ 369.07430 187.4
[M+NH4]+ 364.11890 183.5
[M+K]+ 385.04824 182.1
[M-H]- 345.07780 178.5
[M+Na-2H]- 367.05975 181.0
[M]+ 346.08453 179.6
[M]- 346.08563 179.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.