CID 11480451

Furan-2-carbothioic o-acid

Structural Information

Molecular Formula
C5H4O2S
SMILES
C1=COC(=C1)C(=O)S
InChI
InChI=1S/C5H4O2S/c6-5(8)4-2-1-3-7-4/h1-3H,(H,6,8)
InChIKey
KXXALFSFISKXFX-UHFFFAOYSA-N
Compound name
furan-2-carbothioic S-acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

224
Patents

127.9932 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.000476 121.2
[M+Na]+ 150.982418 130.8
[M-H]- 126.985924 126.5
[M+NH4]+ 146.027023 144.5
[M+K]+ 166.956358 131.2
[M+H-H2O]+ 110.990460 116.9
[M+HCOO]- 172.991401 141.5
[M+CH3COO]- 187.007051 167.2
[M+Na-2H]- 148.967866 125.5
[M]+ 127.99265142 124.8
[M]- 127.99374858 124.8
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