CID 18521883

4-isothiocyanatobenzamide

Structural Information

Molecular Formula
C8H6N2OS
SMILES
C1=CC(=CC=C1C(=O)N)N=C=S
InChI
InChI=1S/C8H6N2OS/c9-8(11)6-1-3-7(4-2-6)10-5-12/h1-4H,(H2,9,11)
InChIKey
JEOVSZUEMCUDSC-UHFFFAOYSA-N
Compound name
4-isothiocyanatobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

55
Patents

178.02008 Da
Monoisotopic Mass

2.9
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

literature stripe

Patent stripe

patents stripe