CID 665603

37052-78-1

Structural Information

Molecular Formula
C8H8N2OS
SMILES
COC1=CC2=C(C=C1)NC(=S)N2
InChI
InChI=1S/C8H8N2OS/c1-11-5-2-3-6-7(4-5)10-8(12)9-6/h2-4H,1H3,(H2,9,10,12)
InChIKey
KOFBRZWVWJCLGM-UHFFFAOYSA-N
Compound name
5-methoxy-1,3-dihydrobenzimidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

15
References

1258
Patents

180.03574 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.043016 133.4
[M+Na]+ 203.024958 145.7
[M-H]- 179.028464 134.1
[M+NH4]+ 198.069563 153.7
[M+K]+ 218.998898 140.3
[M+H-H2O]+ 163.033000 128.1
[M+HCOO]- 225.033941 150.3
[M+CH3COO]- 239.049591 147.1
[M+Na-2H]- 201.010406 138.1
[M]+ 180.03519142 135.4
[M]- 180.03628858 135.4
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