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]+ 347.092356 177.8
[M+Na]+ 369.074298 183.5
[M-H]- 345.077804 180.6
[M+NH4]+ 364.118903 192.0
[M+K]+ 385.048238 179.2
[M+H-H2O]+ 329.082340 172.8
[M+HCOO]- 391.083281 190.3
[M+CH3COO]- 405.098931 216.7
[M+Na-2H]- 367.059746 176.3
[M]+ 346.08453142 183.1
[M]- 346.08562858 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.