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]+ 381.053976 206.9
[M+Na]+ 403.035918 215.5
[M-H]- 379.039424 215.4
[M+NH4]+ 398.080523 216.3
[M+K]+ 419.009858 206.0
[M+H-H2O]+ 363.043960 196.0
[M+HCOO]- 425.044901 221.1
[M+CH3COO]- 439.060551 215.2
[M+Na-2H]- 401.021366 208.5
[M]+ 380.04615142 202.4
[M]- 380.04724858 202.4
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.