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]+ 178.032116 136.0
[M+Na]+ 200.014058 147.2
[M-H]- 176.017564 141.1
[M+NH4]+ 195.058663 154.8
[M+K]+ 215.987998 143.7
[M+H-H2O]+ 160.022100 124.5
[M+HCOO]- 222.023041 149.2
[M+CH3COO]- 236.038691 148.4
[M+Na-2H]- 197.999506 142.4
[M]+ 177.02429142 131.8
[M]- 177.02538858 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.