CID 57495073

130016-98-7

Structural Information

Molecular Formula
C20H18N2O5S
SMILES
CCCCS(=O)(=O)NC1=CC=C(C=C1)C\2=C(C(=O)O/C2=C\C3=CC=CO3)C#N
InChI
InChI=1S/C20H18N2O5S/c1-2-3-11-28(24,25)22-15-8-6-14(7-9-15)19-17(13-21)20(23)27-18(19)12-16-5-4-10-26-16/h4-10,12,22H,2-3,11H2,1H3/b18-12-
InChIKey
DESLCFKWTJEBGT-PDGQHHTCSA-N
Compound name
N-[4-[(2Z)-4-cyano-2-(furan-2-ylmethylidene)-5-oxofuran-3-yl]phenyl]butane-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

52
Patents

398.09363 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.10091 204.2
[M+Na]+ 421.08285 215.0
[M-H]- 397.08635 214.0
[M+NH4]+ 416.12745 215.1
[M+K]+ 437.05679 210.4
[M+H-H2O]+ 381.09089 191.1
[M+HCOO]- 443.09183 218.9
[M+CH3COO]- 457.10748 226.6
[M+Na-2H]- 419.06830 202.7
[M]+ 398.09308 204.9
[M]- 398.09418 204.9
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

patents stripe