CID 112604

63148-98-1

Structural Information

Molecular Formula
C23H28NO5S
SMILES
CCC(=CC1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCC(C)S(=O)(=O)O)OCC
InChI
InChI=1S/C23H27NO5S/c1-4-20(28-5-2)16-23-24(14-13-17(3)30(25,26)27)21-15-19(11-12-22(21)29-23)18-9-7-6-8-10-18/h6-12,15-17H,4-5,13-14H2,1-3H3/p+1
InChIKey
MELDWZHRDNMCFT-UHFFFAOYSA-O
Compound name
4-[2-(2-ethoxybut-1-enyl)-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.16882 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.17610 198.9
[M+Na]+ 453.15804 212.5
[M+NH4]+ 448.20264 205.0
[M+K]+ 469.13198 207.6
[M-H]- 429.16154 202.9
[M+Na-2H]- 451.14349 203.9
[M]+ 430.16827 202.7
[M]- 430.16937 202.7
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.