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 183.5
[M-H]- 345.07780 180.6
[M+NH4]+ 364.11890 192.0
[M+K]+ 385.04824 179.2
[M+H-H2O]+ 329.08234 172.8
[M+HCOO]- 391.08328 190.3
[M+CH3COO]- 405.09893 216.7
[M+Na-2H]- 367.05975 176.3
[M]+ 346.08453 183.1
[M]- 346.08563 183.1
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.