CID 108734

Benzoxazolium, 2-methyl-5-phenyl-3-(4-sulfobutyl)-, inner salt

Structural Information

Molecular Formula
C18H20NO4S
SMILES
CC1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCCCS(=O)(=O)O
InChI
InChI=1S/C18H19NO4S/c1-14-19(11-5-6-12-24(20,21)22)17-13-16(9-10-18(17)23-14)15-7-3-2-4-8-15/h2-4,7-10,13H,5-6,11-12H2,1H3/p+1
InChIKey
FDUYUVDBSOXQMI-UHFFFAOYSA-O
Compound name
4-(2-methyl-5-phenyl-1,3-benzoxazol-3-ium-3-yl)butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

346.1113 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.11858 175.7
[M+Na]+ 369.10052 191.7
[M+NH4]+ 364.14512 183.8
[M+K]+ 385.07446 185.7
[M-H]- 345.10402 181.1
[M+Na-2H]- 367.08597 183.0
[M]+ 346.11075 180.5
[M]- 346.11185 180.5
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

patents stripe