CID 219104

Px-12

Structural Information

Molecular Formula
C7H12N2S2
SMILES
CCC(C)SSC1=NC=CN1
InChI
InChI=1S/C7H12N2S2/c1-3-6(2)10-11-7-8-4-5-9-7/h4-6H,3H2,1-2H3,(H,8,9)
InChIKey
BPBPYQWMFCTCNG-UHFFFAOYSA-N
Compound name
2-(butan-2-yldisulfanyl)-1H-imidazole
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

84
References

459
Patents

188.04419 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.05147 136.8
[M+Na]+ 211.03341 145.4
[M-H]- 187.03691 136.6
[M+NH4]+ 206.07801 156.0
[M+K]+ 227.00735 141.6
[M+H-H2O]+ 171.04145 130.8
[M+HCOO]- 233.04239 146.9
[M+CH3COO]- 247.05804 177.9
[M+Na-2H]- 209.01886 135.9
[M]+ 188.04364 138.5
[M]- 188.04474 138.5
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