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

17
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 176.7
[M+Na]+ 355.08486 187.1
[M-H]- 331.08836 183.9
[M+NH4]+ 350.12946 190.7
[M+K]+ 371.05880 177.4
[M+H-H2O]+ 315.09290 172.7
[M+HCOO]- 377.09384 192.8
[M+CH3COO]- 391.10949 195.9
[M+Na-2H]- 353.07031 183.6
[M]+ 332.09509 182.7
[M]- 332.09619 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