CID 106391

68025-27-4

Structural Information

Molecular Formula
C22H26NO5S
SMILES
CCC(=CC1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCCS(=O)(=O)O)OCC
InChI
InChI=1S/C22H25NO5S/c1-3-19(27-4-2)16-22-23(13-8-14-29(24,25)26)20-15-18(11-12-21(20)28-22)17-9-6-5-7-10-17/h5-7,9-12,15-16H,3-4,8,13-14H2,1-2H3/p+1
InChIKey
HBFKQGKELXIJKJ-UHFFFAOYSA-O
Compound name
3-[2-(2-ethoxybut-1-enyl)-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.15317 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.16045 195.4
[M+Na]+ 439.14239 209.6
[M+NH4]+ 434.18699 201.8
[M+K]+ 455.11633 204.1
[M-H]- 415.14589 199.7
[M+Na-2H]- 437.12784 200.9
[M]+ 416.15262 199.5
[M]- 416.15372 199.5
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.