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

6
Patents

178.02008 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.027356 134.7
[M+Na]+ 201.009298 142.9
[M-H]- 177.012804 139.7
[M+NH4]+ 196.053903 155.1
[M+K]+ 216.983238 139.6
[M+H-H2O]+ 161.017340 128.3
[M+HCOO]- 223.018281 156.7
[M+CH3COO]- 237.033931 184.4
[M+Na-2H]- 198.994746 138.4
[M]+ 178.01953142 134.7
[M]- 178.02062858 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