CID 3082617

111371-30-3

Structural Information

Molecular Formula
C12H11N3OS2
SMILES
CC1=CN=C(C=C1)CS(=O)C2=NC3=CSC=C3N2
InChI
InChI=1S/C12H11N3OS2/c1-8-2-3-9(13-4-8)7-18(16)12-14-10-5-17-6-11(10)15-12/h2-6H,7H2,1H3,(H,14,15)
InChIKey
PWHUHQXSTOODPE-UHFFFAOYSA-N
Compound name
2-[(5-methylpyridin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

277.03436 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.04164 157.7
[M+Na]+ 300.02358 170.7
[M-H]- 276.02708 162.1
[M+NH4]+ 295.06818 175.6
[M+K]+ 315.99752 164.9
[M+H-H2O]+ 260.03162 152.3
[M+HCOO]- 322.03256 170.0
[M+CH3COO]- 336.04821 170.3
[M+Na-2H]- 298.00903 157.4
[M]+ 277.03381 162.8
[M]- 277.03491 162.8
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