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 136.0
[M+Na]+ 200.01406 147.2
[M-H]- 176.01756 141.1
[M+NH4]+ 195.05866 154.8
[M+K]+ 215.98800 143.7
[M+H-H2O]+ 160.02210 124.5
[M+HCOO]- 222.02304 149.2
[M+CH3COO]- 236.03869 148.4
[M+Na-2H]- 197.99951 142.4
[M]+ 177.02429 131.8
[M]- 177.02539 131.8
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.