CID 134966

Zimet-3164

Structural Information

Molecular Formula
C20H22Cl2N4O2
SMILES
C1=CC=C(C=C1)N2C3=C(C=C(C=C3)N(CCCl)CCCl)N=C2CC(C(=O)O)N
InChI
InChI=1S/C20H22Cl2N4O2/c21-8-10-25(11-9-22)15-6-7-18-17(12-15)24-19(13-16(23)20(27)28)26(18)14-4-2-1-3-5-14/h1-7,12,16H,8-11,13,23H2,(H,27,28)
InChIKey
NMSSNIMMZNQSNV-UHFFFAOYSA-N
Compound name
2-amino-3-[5-[bis(2-chloroethyl)amino]-1-phenylbenzimidazol-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

420.11197 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.11925 196.7
[M+Na]+ 443.10119 204.0
[M-H]- 419.10469 200.7
[M+NH4]+ 438.14579 207.4
[M+K]+ 459.07513 197.2
[M+H-H2O]+ 403.10923 187.9
[M+HCOO]- 465.11017 207.7
[M+CH3COO]- 479.12582 228.5
[M+Na-2H]- 441.08664 196.6
[M]+ 420.11142 202.7
[M]- 420.11252 202.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.