CID 71311976

Alkyne megastokes dye 735

Structural Information

Molecular Formula
C24H27N2O4S
SMILES
CCN(CC)C1=CC2=C(C=C1)C=C(O2)/C=C/C3=C(C=[N+](C=C3)CCCC#C)S(=O)(=O)O
InChI
InChI=1S/C24H26N2O4S/c1-4-7-8-14-25-15-13-19(24(18-25)31(27,28)29)10-12-22-16-20-9-11-21(17-23(20)30-22)26(5-2)6-3/h1,9-13,15-18H,5-8,14H2,2-3H3/p+1
InChIKey
HHTYOPQTKKSRPO-UHFFFAOYSA-O
Compound name
4-[(E)-2-[6-(diethylamino)-1-benzofuran-2-yl]ethenyl]-1-pent-4-ynylpyridin-1-ium-3-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.16916 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.17644 198.2
[M+Na]+ 462.15838 211.6
[M+NH4]+ 457.20298 201.1
[M+K]+ 478.13232 202.5
[M-H]- 438.16188 195.0
[M+Na-2H]- 460.14383 200.6
[M]+ 439.16861 199.1
[M]- 439.16971 199.1
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.