CID 105287

66142-15-2

Structural Information

Molecular Formula
C17H18NO4S
SMILES
CC1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCCS(=O)(=O)O
InChI
InChI=1S/C17H17NO4S/c1-13-18(10-5-11-23(19,20)21)16-12-15(8-9-17(16)22-13)14-6-3-2-4-7-14/h2-4,6-9,12H,5,10-11H2,1H3/p+1
InChIKey
DKMBQSTXNOURJD-UHFFFAOYSA-O
Compound name
3-(2-methyl-5-phenyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

16
Patents

332.09564 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.10292 171.3
[M+Na]+ 355.08486 187.4
[M+NH4]+ 350.12946 179.5
[M+K]+ 371.05880 181.7
[M-H]- 331.08836 176.7
[M+Na-2H]- 353.07031 178.7
[M]+ 332.09509 176.1
[M]- 332.09619 176.1
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

patents stripe