CID 13086945

3543-74-6

Structural Information

Molecular Formula
C18H27N3O4
SMILES
CCOC(=O)CCCC1=NC2=C(N1C)C=CC(=C2)N(CCO)CCO
InChI
InChI=1S/C18H27N3O4/c1-3-25-18(24)6-4-5-17-19-15-13-14(7-8-16(15)20(17)2)21(9-11-22)10-12-23/h7-8,13,22-23H,3-6,9-12H2,1-2H3
InChIKey
SJYOJVBTSZGDQH-UHFFFAOYSA-N
Compound name
ethyl 4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

86
Patents

349.20016 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.20744 184.6
[M+Na]+ 372.18938 190.9
[M-H]- 348.19288 185.1
[M+NH4]+ 367.23398 197.2
[M+K]+ 388.16332 187.8
[M+H-H2O]+ 332.19742 176.0
[M+HCOO]- 394.19836 204.0
[M+CH3COO]- 408.21401 215.2
[M+Na-2H]- 370.17483 185.4
[M]+ 349.19961 191.9
[M]- 349.20071 191.9
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