CID 52252

73712-01-3

Structural Information

Molecular Formula
C20H22Cl2N4O2
SMILES
CC(C1=NC2=C(N1C3=CC=CC=C3)C=CC(=C2)N(CCCl)CCCl)(C(=O)O)N
InChI
InChI=1S/C20H22Cl2N4O2/c1-20(23,19(27)28)18-24-16-13-15(25(11-9-21)12-10-22)7-8-17(16)26(18)14-5-3-2-4-6-14/h2-8,13H,9-12,23H2,1H3,(H,27,28)
InChIKey
FACRTCMVSZCHCJ-UHFFFAOYSA-N
Compound name
2-amino-2-[5-[bis(2-chloroethyl)amino]-1-phenylbenzimidazol-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.11197 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.11925 198.7
[M+Na]+ 443.10119 206.5
[M-H]- 419.10469 202.9
[M+NH4]+ 438.14579 209.5
[M+K]+ 459.07513 199.7
[M+H-H2O]+ 403.10923 190.2
[M+HCOO]- 465.11017 208.9
[M+CH3COO]- 479.12582 228.1
[M+Na-2H]- 441.08664 200.4
[M]+ 420.11142 204.6
[M]- 420.11252 204.6
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.