CID 3034478

53988-10-6

Structural Information

Molecular Formula
C8H8N2S
SMILES
CC1=C2C(=CC=C1)NC(=S)N2
InChI
InChI=1S/C8H8N2S/c1-5-3-2-4-6-7(5)10-8(11)9-6/h2-4H,1H3,(H2,9,10,11)
InChIKey
UDQCDDZBBZNIFA-UHFFFAOYSA-N
Compound name
4-methyl-1,3-dihydrobenzimidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

4
References

1918
Patents

164.04082 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.04810 129.9
[M+Na]+ 187.03004 142.4
[M-H]- 163.03354 130.6
[M+NH4]+ 182.07464 150.9
[M+K]+ 203.00398 136.5
[M+H-H2O]+ 147.03808 124.8
[M+HCOO]- 209.03902 146.5
[M+CH3COO]- 223.05467 143.8
[M+Na-2H]- 185.01549 134.5
[M]+ 164.04027 130.5
[M]- 164.04137 130.5
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