CID 13425075

2,3-dihydro-1,4-benzoxathiine-2-carbonitrile

Structural Information

Molecular Formula
C9H7NOS
SMILES
C1C(OC2=CC=CC=C2S1)C#N
InChI
InChI=1S/C9H7NOS/c10-5-7-6-12-9-4-2-1-3-8(9)11-7/h1-4,7H,6H2
InChIKey
POYNMLKHUGUPKH-UHFFFAOYSA-N
Compound name
2,3-dihydro-1,4-benzoxathiine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

177.02484 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.03212 134.2
[M+Na]+ 200.01406 147.0
[M+NH4]+ 195.05866 141.1
[M+K]+ 215.98800 135.5
[M-H]- 176.01756 131.5
[M+Na-2H]- 197.99951 138.1
[M]+ 177.02429 135.0
[M]- 177.02539 135.0
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

No patent data available for this compound.