CID 81954186

1-benzofuran-3-carbothioamide

Structural Information

Molecular Formula
C9H7NOS
SMILES
C1=CC=C2C(=C1)C(=CO2)C(=S)N
InChI
InChI=1S/C9H7NOS/c10-9(12)7-5-11-8-4-2-1-3-6(7)8/h1-5H,(H2,10,12)
InChIKey
NJIWESZUAHUKJH-UHFFFAOYSA-N
Compound name
1-benzofuran-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

177.02484 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.032116 133.4
[M+Na]+ 200.014058 144.0
[M-H]- 176.017564 139.3
[M+NH4]+ 195.058663 155.6
[M+K]+ 215.987998 141.4
[M+H-H2O]+ 160.022100 128.6
[M+HCOO]- 222.023041 153.9
[M+CH3COO]- 236.038691 148.3
[M+Na-2H]- 197.999506 138.6
[M]+ 177.02429142 136.1
[M]- 177.02538858 136.1
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