CID 3077805

Brn 4277079

Structural Information

Molecular Formula
C20H13ClN2O3S
SMILES
C1C2=C(C3=C(S1)C=CC(=C3)Cl)OC(=C(C2C4=CC5=C(C=C4)OCO5)C#N)N
InChI
InChI=1S/C20H13ClN2O3S/c21-11-2-4-17-12(6-11)19-14(8-27-17)18(13(7-22)20(23)26-19)10-1-3-15-16(5-10)25-9-24-15/h1-6,18H,8-9,23H2
InChIKey
PFOYZSSVEDRDSJ-UHFFFAOYSA-N
Compound name
2-amino-4-(1,3-benzodioxol-5-yl)-9-chloro-4,5-dihydrothiochromeno[4,3-b]pyran-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.03354 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.04082 195.4
[M+Na]+ 419.02276 210.1
[M-H]- 395.02626 204.3
[M+NH4]+ 414.06736 207.7
[M+K]+ 434.99670 202.2
[M+H-H2O]+ 379.03080 183.8
[M+HCOO]- 441.03174 200.4
[M+CH3COO]- 455.04739 204.7
[M+Na-2H]- 417.00821 197.4
[M]+ 396.03299 195.6
[M]- 396.03409 195.6
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.