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-methylpyridin-2-yl]methylsulfanyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

297
Patents

343.13544 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.14272 179.7
[M+Na]+ 366.12466 189.6
[M-H]- 342.12816 182.6
[M+NH4]+ 361.16926 192.3
[M+K]+ 382.09860 183.1
[M+H-H2O]+ 326.13270 170.8
[M+HCOO]- 388.13364 194.9
[M+CH3COO]- 402.14929 190.0
[M+Na-2H]- 364.11011 181.6
[M]+ 343.13489 187.1
[M]- 343.13599 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