CID 52108

2-(5-(bis-(2-chloroethyl)amino)-2-benzimidazolyl)alanine

Structural Information

Molecular Formula
C14H18Cl2N4O2
SMILES
CC(C1=NC2=C(N1)C=C(C=C2)N(CCCl)CCCl)(C(=O)O)N
InChI
InChI=1S/C14H18Cl2N4O2/c1-14(17,13(21)22)12-18-10-3-2-9(8-11(10)19-12)20(6-4-15)7-5-16/h2-3,8H,4-7,17H2,1H3,(H,18,19)(H,21,22)
InChIKey
NAGXSOYAKRVKRE-UHFFFAOYSA-N
Compound name
2-amino-2-[6-[bis(2-chloroethyl)amino]-1H-benzimidazol-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.0807 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.08798 175.9
[M+Na]+ 367.06992 185.8
[M+NH4]+ 362.11452 181.4
[M+K]+ 383.04386 182.6
[M-H]- 343.07342 175.3
[M+Na-2H]- 365.05537 179.0
[M]+ 344.08015 177.3
[M]- 344.08125 177.3
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.