CID 9949996

117977-21-6

Structural Information

Molecular Formula
C18H21N3O2S
SMILES
CC1=C(C=CN=C1CSC2=NC3=CC=CC=C3N2)OCCCOC
InChI
InChI=1S/C18H21N3O2S/c1-13-16(19-9-8-17(13)23-11-5-10-22-2)12-24-18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)
InChIKey
BSXAHDOWMOSVAP-UHFFFAOYSA-N
Compound name
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

347
Patents

343.13544 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.142716 179.7
[M+Na]+ 366.124658 189.6
[M-H]- 342.128164 182.6
[M+NH4]+ 361.169263 192.3
[M+K]+ 382.098598 183.1
[M+H-H2O]+ 326.132700 170.8
[M+HCOO]- 388.133641 194.9
[M+CH3COO]- 402.149291 190.0
[M+Na-2H]- 364.110106 181.6
[M]+ 343.13489142 187.1
[M]- 343.13598858 187.1
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