CID 3087561

Brn 4275433

Structural Information

Molecular Formula
C21H18N2O3S
SMILES
COC1=C(C=C(C=C1)C2C3=C(C4=CC=CC=C4SC3)OC(=C2C#N)N)OC
InChI
InChI=1S/C21H18N2O3S/c1-24-16-8-7-12(9-17(16)25-2)19-14(10-22)21(23)26-20-13-5-3-4-6-18(13)27-11-15(19)20/h3-9,19H,11,23H2,1-2H3
InChIKey
YHUYNVRNEJNTLL-UHFFFAOYSA-N
Compound name
2-amino-4-(3,4-dimethoxyphenyl)-4,5-dihydrothiochromeno[4,3-b]pyran-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.10382 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.11110 194.0
[M+Na]+ 401.09304 205.8
[M-H]- 377.09654 201.1
[M+NH4]+ 396.13764 205.7
[M+K]+ 417.06698 198.4
[M+H-H2O]+ 361.10108 179.9
[M+HCOO]- 423.10202 204.7
[M+CH3COO]- 437.11767 202.7
[M+Na-2H]- 399.07849 196.0
[M]+ 378.10327 192.4
[M]- 378.10437 192.4
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.