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

0
Patents

177.02484 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.03212 133.4
[M+Na]+ 200.01406 144.0
[M-H]- 176.01756 139.3
[M+NH4]+ 195.05866 155.6
[M+K]+ 215.98800 141.4
[M+H-H2O]+ 160.02210 128.6
[M+HCOO]- 222.02304 153.9
[M+CH3COO]- 236.03869 148.3
[M+Na-2H]- 197.99951 138.6
[M]+ 177.02429 136.1
[M]- 177.02539 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