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 219.8
[M+Na]+ 462.15838 229.8
[M-H]- 438.16188 224.4
[M+NH4]+ 457.20298 228.0
[M+K]+ 478.13232 217.7
[M+H-H2O]+ 422.16642 207.5
[M+HCOO]- 484.16736 229.1
[M+CH3COO]- 498.18301 226.3
[M+Na-2H]- 460.14383 220.2
[M]+ 439.16861 220.6
[M]- 439.16971 220.6
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.