CID 23279230

3-carbamothioylbenzamide

Structural Information

Molecular Formula
C8H8N2OS
SMILES
C1=CC(=CC(=C1)C(=S)N)C(=O)N
InChI
InChI=1S/C8H8N2OS/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)
InChIKey
AXBNWHYKWSFNQK-UHFFFAOYSA-N
Compound name
3-carbamothioylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

180.03574 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.04302 136.6
[M+Na]+ 203.02496 143.6
[M-H]- 179.02846 139.6
[M+NH4]+ 198.06956 155.8
[M+K]+ 218.99890 140.1
[M+H-H2O]+ 163.03300 130.4
[M+HCOO]- 225.03394 155.2
[M+CH3COO]- 239.04959 183.8
[M+Na-2H]- 201.01041 137.6
[M]+ 180.03519 133.8
[M]- 180.03629 133.8
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

patents stripe