CID 132104

137927-14-1

Structural Information

Molecular Formula
C18H21N3O2S
SMILES
COC1=CCNC2=C1CCCCC2S(=O)C3=NC4=CC=CC=C4N3
InChI
InChI=1S/C18H21N3O2S/c1-23-15-10-11-19-17-12(15)6-2-5-9-16(17)24(22)18-20-13-7-3-4-8-14(13)21-18/h3-4,7-8,10,16,19H,2,5-6,9,11H2,1H3,(H,20,21)
InChIKey
VNBJYHJEAHSWIQ-UHFFFAOYSA-N
Compound name
9-(1H-benzimidazol-2-ylsulfinyl)-4-methoxy-2,5,6,7,8,9-hexahydro-1H-cyclohepta[b]pyridine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

5
Patents

343.13544 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.14272 180.0
[M+Na]+ 366.12466 186.5
[M-H]- 342.12816 183.3
[M+NH4]+ 361.16926 191.6
[M+K]+ 382.09860 183.9
[M+H-H2O]+ 326.13270 172.1
[M+HCOO]- 388.13364 188.5
[M+CH3COO]- 402.14929 188.1
[M+Na-2H]- 364.11011 180.2
[M]+ 343.13489 176.3
[M]- 343.13599 176.3
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

No patent data available for this compound.