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
3
Annotation Hits

0
References

19
Patents

332.09564 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.102916 176.7
[M+Na]+ 355.084858 187.1
[M-H]- 331.088364 183.9
[M+NH4]+ 350.129463 190.7
[M+K]+ 371.058798 177.4
[M+H-H2O]+ 315.092900 172.7
[M+HCOO]- 377.093841 192.8
[M+CH3COO]- 391.109491 195.9
[M+Na-2H]- 353.070306 183.6
[M]+ 332.09509142 182.7
[M]- 332.09618858 182.7
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

patents stripe