CID 1051887

374544-29-3

Structural Information

Molecular Formula
C20H14N2O5S
SMILES
CC1=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/C20H14N2O5S/c1-14-5-8-18(9-6-14)28(25,26)19(13-21)12-17-7-10-20(27-17)15-3-2-4-16(11-15)22(23)24/h2-12H,1H3/b19-12+
InChIKey
DUTZVCQNCZSFAC-XDHOZWIPSA-N
Compound name
(E)-2-(4-methylphenyl)sulfonyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.06235 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.06963 210.7
[M+Na]+ 417.05157 219.5
[M-H]- 393.05507 219.4
[M+NH4]+ 412.09617 219.8
[M+K]+ 433.02551 210.0
[M+H-H2O]+ 377.05961 199.8
[M+HCOO]- 439.06055 224.6
[M+CH3COO]- 453.07620 218.9
[M+Na-2H]- 415.03702 211.4
[M]+ 394.06180 206.8
[M]- 394.06290 206.8
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.