CID 52109

73680-55-4

Structural Information

Molecular Formula
C15H20Cl2N4O2
SMILES
CC(C1=NC2=C(N1C)C=CC(=C2)N(CCCl)CCCl)(C(=O)O)N
InChI
InChI=1S/C15H20Cl2N4O2/c1-15(18,14(22)23)13-19-11-9-10(3-4-12(11)20(13)2)21(7-5-16)8-6-17/h3-4,9H,5-8,18H2,1-2H3,(H,22,23)
InChIKey
XNTARCNXKIGRSR-UHFFFAOYSA-N
Compound name
2-amino-2-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.09634 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.10362 183.0
[M+Na]+ 381.08556 191.8
[M-H]- 357.08906 184.4
[M+NH4]+ 376.13016 196.9
[M+K]+ 397.05950 186.3
[M+H-H2O]+ 341.09360 176.4
[M+HCOO]- 403.09454 193.6
[M+CH3COO]- 417.11019 217.7
[M+Na-2H]- 379.07101 184.7
[M]+ 358.09579 189.2
[M]- 358.09689 189.2
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.