CID 3087559

Brn 4272492

Structural Information

Molecular Formula
C20H16N2O2S
SMILES
COC1=CC=CC=C1C2C3=C(C4=CC=CC=C4SC3)OC(=C2C#N)N
InChI
InChI=1S/C20H16N2O2S/c1-23-16-8-4-2-6-12(16)18-14(10-21)20(22)24-19-13-7-3-5-9-17(13)25-11-15(18)19/h2-9,18H,11,22H2,1H3
InChIKey
NGWWAHBMAXMWOL-UHFFFAOYSA-N
Compound name
2-amino-4-(2-methoxyphenyl)-4,5-dihydrothiochromeno[4,3-b]pyran-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.09326 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.10054 186.9
[M+Na]+ 371.08248 198.8
[M-H]- 347.08598 193.9
[M+NH4]+ 366.12708 199.6
[M+K]+ 387.05642 190.6
[M+H-H2O]+ 331.09052 173.0
[M+HCOO]- 393.09146 197.8
[M+CH3COO]- 407.10711 195.9
[M+Na-2H]- 369.06793 189.7
[M]+ 348.09271 183.4
[M]- 348.09381 183.4
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.