CID 1051875

374546-78-8

Structural Information

Molecular Formula
C19H12N2O5S
SMILES
C1=CC=C(C=C1)S(=O)(=O)/C(=C/C2=CC=C(O2)C3=CC=CC=C3[N+](=O)[O-])/C#N
InChI
InChI=1S/C19H12N2O5S/c20-13-16(27(24,25)15-6-2-1-3-7-15)12-14-10-11-19(26-14)17-8-4-5-9-18(17)21(22)23/h1-12H/b16-12+
InChIKey
NZBQCFWHDVKIOX-FOWTUZBSSA-N
Compound name
(E)-2-(benzenesulfonyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

380.0467 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.05398 181.1
[M+Na]+ 403.03592 193.5
[M+NH4]+ 398.08052 184.0
[M+K]+ 419.00986 187.0
[M-H]- 379.03942 179.6
[M+Na-2H]- 401.02137 185.9
[M]+ 380.04615 182.0
[M]- 380.04725 182.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.