CID 52938220

Ec 936-788-6

Structural Information

Molecular Formula
C20H21ClN4O3
SMILES
CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC3=C(C=C2)N(C(=N3)CCl)C
InChI
InChI=1S/C20H21ClN4O3/c1-3-28-19(26)9-11-25(17-6-4-5-10-22-17)20(27)14-7-8-16-15(12-14)23-18(13-21)24(16)2/h4-8,10,12H,3,9,11,13H2,1-2H3
InChIKey
ATDFBDBECQOWSX-UHFFFAOYSA-N
Compound name
ethyl 3-[[2-(chloromethyl)-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

400.13022 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.13750 193.8
[M+Na]+ 423.11944 202.2
[M-H]- 399.12294 199.1
[M+NH4]+ 418.16404 204.6
[M+K]+ 439.09338 197.2
[M+H-H2O]+ 383.12748 183.3
[M+HCOO]- 445.12842 209.8
[M+CH3COO]- 459.14407 225.3
[M+Na-2H]- 421.10489 195.1
[M]+ 400.12967 202.6
[M]- 400.13077 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

patents stripe