CID 3077804

Brn 4268075

Structural Information

Molecular Formula
C19H13ClN2OS
SMILES
C1C2=C(C3=C(S1)C=CC(=C3)Cl)OC(=C(C2C4=CC=CC=C4)C#N)N
InChI
InChI=1S/C19H13ClN2OS/c20-12-6-7-16-13(8-12)18-15(10-24-16)17(11-4-2-1-3-5-11)14(9-21)19(22)23-18/h1-8,17H,10,22H2
InChIKey
DRFXEYGEYDNGTL-UHFFFAOYSA-N
Compound name
2-amino-9-chloro-4-phenyl-4,5-dihydrothiochromeno[4,3-b]pyran-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.0437 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.05098 186.8
[M+Na]+ 375.03292 200.3
[M-H]- 351.03642 194.0
[M+NH4]+ 370.07752 200.5
[M+K]+ 391.00686 190.4
[M+H-H2O]+ 335.04096 174.3
[M+HCOO]- 397.04190 194.0
[M+CH3COO]- 411.05755 196.1
[M+Na-2H]- 373.01837 189.5
[M]+ 352.04315 184.1
[M]- 352.04425 184.1
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.