CID 59689514

3-isothiocyanatobenzamide

Structural Information

Molecular Formula
C8H6N2OS
SMILES
C1=CC(=CC(=C1)N=C=S)C(=O)N
InChI
InChI=1S/C8H6N2OS/c9-8(11)6-2-1-3-7(4-6)10-5-12/h1-4H,(H2,9,11)
InChIKey
WEQNVUZRJACTQW-UHFFFAOYSA-N
Compound name
3-isothiocyanatobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

178.02008 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.02736 134.7
[M+Na]+ 201.00930 142.9
[M-H]- 177.01280 139.7
[M+NH4]+ 196.05390 155.1
[M+K]+ 216.98324 139.6
[M+H-H2O]+ 161.01734 128.3
[M+HCOO]- 223.01828 156.7
[M+CH3COO]- 237.03393 184.4
[M+Na-2H]- 198.99475 138.4
[M]+ 178.01953 134.7
[M]- 178.02063 134.7
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