CID 24852840

Schembl2983653

Structural Information

Molecular Formula
C19H23N3OS
SMILES
CCCCCOC1=C(C(=NC=C1)CSC2=NC3=CC=CC=C3N2)C
InChI
InChI=1S/C19H23N3OS/c1-3-4-7-12-23-18-10-11-20-17(14(18)2)13-24-19-21-15-8-5-6-9-16(15)22-19/h5-6,8-11H,3-4,7,12-13H2,1-2H3,(H,21,22)
InChIKey
HPSVKKBHHFGZKE-UHFFFAOYSA-N
Compound name
2-[(3-methyl-4-pentoxy-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

341.1562 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.163476 180.8
[M+Na]+ 364.145418 190.6
[M-H]- 340.148924 183.6
[M+NH4]+ 359.190023 193.6
[M+K]+ 380.119358 183.2
[M+H-H2O]+ 324.153460 171.9
[M+HCOO]- 386.154401 195.5
[M+CH3COO]- 400.170051 190.9
[M+Na-2H]- 362.130866 182.0
[M]+ 341.15565142 187.2
[M]- 341.15674858 187.2
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

patents stripe