CID 4087068

2-amino-4-(3-nitrophenyl)-6-phenyl-5-(phenylsulfonyl)-4h-pyran-3-carbonitrile

Structural Information

Molecular Formula
C24H17N3O5S
SMILES
C1=CC=C(C=C1)C2=C(C(C(=C(O2)N)C#N)C3=CC(=CC=C3)[N+](=O)[O-])S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C24H17N3O5S/c25-15-20-21(17-10-7-11-18(14-17)27(28)29)23(33(30,31)19-12-5-2-6-13-19)22(32-24(20)26)16-8-3-1-4-9-16/h1-14,21H,26H2
InChIKey
OSDYTTFIBDCOND-UHFFFAOYSA-N
Compound name
2-amino-5-(benzenesulfonyl)-4-(3-nitrophenyl)-6-phenyl-4H-pyran-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.0889 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.09618 226.5
[M+Na]+ 482.07812 234.0
[M-H]- 458.08162 235.9
[M+NH4]+ 477.12272 230.3
[M+K]+ 498.05206 223.2
[M+H-H2O]+ 442.08616 213.1
[M+HCOO]- 504.08710 238.7
[M+CH3COO]- 518.10275 233.7
[M+Na-2H]- 480.06357 228.2
[M]+ 459.08835 219.5
[M]- 459.08945 219.5
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.