CID 2736118

306936-08-3

Structural Information

Molecular Formula
C9H9NOS
SMILES
C1COC2=C1C=C(C=C2)C(=S)N
InChI
InChI=1S/C9H9NOS/c10-9(12)7-1-2-8-6(5-7)3-4-11-8/h1-2,5H,3-4H2,(H2,10,12)
InChIKey
SOAROQIQNPHLJX-UHFFFAOYSA-N
Compound name
2,3-dihydro-1-benzofuran-5-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

179.04048 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.04776 135.5
[M+Na]+ 202.02970 144.0
[M-H]- 178.03320 140.6
[M+NH4]+ 197.07430 157.4
[M+K]+ 218.00364 141.8
[M+H-H2O]+ 162.03774 130.7
[M+HCOO]- 224.03868 153.2
[M+CH3COO]- 238.05433 149.3
[M+Na-2H]- 200.01515 138.9
[M]+ 179.03993 135.4
[M]- 179.04103 135.4
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