CID 2735473

Benzoylthiourea

Structural Information

Molecular Formula
C8H8N2OS
SMILES
C1=CC=C(C=C1)C(=O)NC(=S)N
InChI
InChI=1S/C8H8N2OS/c9-8(12)10-7(11)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12)
InChIKey
DQMWMUMCNOJLSI-UHFFFAOYSA-N
Compound name
N-carbamothioylbenzamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

38
References

2048
Patents

180.03574 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.043016 136.9
[M+Na]+ 203.024958 143.2
[M-H]- 179.028464 140.1
[M+NH4]+ 198.069563 156.2
[M+K]+ 218.998898 140.1
[M+H-H2O]+ 163.033000 130.6
[M+HCOO]- 225.033941 156.2
[M+CH3COO]- 239.049591 181.8
[M+Na-2H]- 201.010406 139.7
[M]+ 180.03519142 134.6
[M]- 180.03628858 134.6
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