CID 9555880

Nsc647120

Structural Information

Molecular Formula
C28H27N3O7S
SMILES
CCOC1=CC=C(C=C1)C2=C(OC(=C2[N+](=O)[O-])/C=N/NS(=O)(=O)C3=CC=C(C=C3)C)C4=CC=C(C=C4)OCC
InChI
InChI=1S/C28H27N3O7S/c1-4-36-22-12-8-20(9-13-22)26-27(31(32)33)25(38-28(26)21-10-14-23(15-11-21)37-5-2)18-29-30-39(34,35)24-16-6-19(3)7-17-24/h6-18,30H,4-5H2,1-3H3/b29-18+
InChIKey
IDJTUCWSTXIVPE-RDRPBHBLSA-N
Compound name
N-[(E)-[4,5-bis(4-ethoxyphenyl)-3-nitrofuran-2-yl]methylideneamino]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

549.157 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.16428 234.2
[M+Na]+ 572.14622 237.6
[M-H]- 548.14972 248.8
[M+NH4]+ 567.19082 237.8
[M+K]+ 588.12016 230.1
[M+H-H2O]+ 532.15426 227.0
[M+HCOO]- 594.15520 254.6
[M+CH3COO]- 608.17085 247.8
[M+Na-2H]- 570.13167 237.8
[M]+ 549.15645 240.4
[M]- 549.15755 240.4
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.