CID 7537659

2h,3h-thieno[3,4-b][1,4]dioxine-5-carbonitrile

Structural Information

Molecular Formula
C7H5NO2S
SMILES
C1COC2=C(SC=C2O1)C#N
InChI
InChI=1S/C7H5NO2S/c8-3-6-7-5(4-11-6)9-1-2-10-7/h4H,1-2H2
InChIKey
HSQAPDOVCIFQCU-UHFFFAOYSA-N
Compound name
2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

167.0041 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.011376 131.2
[M+Na]+ 189.993318 143.4
[M-H]- 165.996824 137.1
[M+NH4]+ 185.037923 151.0
[M+K]+ 205.967258 141.9
[M+H-H2O]+ 150.001360 120.4
[M+HCOO]- 212.002301 145.2
[M+CH3COO]- 226.017951 144.7
[M+Na-2H]- 187.978766 137.1
[M]+ 167.00355142 129.0
[M]- 167.00464858 129.0
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

patents stripe