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 206.1
[M+Na]+ 453.15804 212.8
[M-H]- 429.16154 212.3
[M+NH4]+ 448.20264 215.5
[M+K]+ 469.13198 203.2
[M+H-H2O]+ 413.16608 201.1
[M+HCOO]- 475.16702 218.3
[M+CH3COO]- 489.18267 215.6
[M+Na-2H]- 451.14349 208.5
[M]+ 430.16827 213.4
[M]- 430.16937 213.4
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.