CID 104042

51981-34-1

Structural Information

Molecular Formula
C18H20NO4S
SMILES
CC1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCC(C)S(=O)(=O)O
InChI
InChI=1S/C18H19NO4S/c1-13(24(20,21)22)10-11-19-14(2)23-18-9-8-16(12-17(18)19)15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3/p+1
InChIKey
LXYXJHCXGLHZPE-UHFFFAOYSA-O
Compound name
4-(2-methyl-5-phenyl-1,3-benzoxazol-3-ium-3-yl)butane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 180.8
[M+Na]+ 369.10052 190.3
[M-H]- 345.10402 187.9
[M+NH4]+ 364.14512 194.1
[M+K]+ 385.07446 181.1
[M+H-H2O]+ 329.10856 176.8
[M+HCOO]- 391.10950 195.5
[M+CH3COO]- 405.12515 199.6
[M+Na-2H]- 367.08597 186.3
[M]+ 346.11075 186.6
[M]- 346.11185 186.6
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.