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

11
Patents

180.03574 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.043016 136.6
[M+Na]+ 203.024958 143.6
[M-H]- 179.028464 139.6
[M+NH4]+ 198.069563 155.8
[M+K]+ 218.998898 140.1
[M+H-H2O]+ 163.033000 130.4
[M+HCOO]- 225.033941 155.2
[M+CH3COO]- 239.049591 183.8
[M+Na-2H]- 201.010406 137.6
[M]+ 180.03519142 133.8
[M]- 180.03628858 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