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

3
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 181.3
[M+Na]+ 369.10052 191.2
[M-H]- 345.10402 188.3
[M+NH4]+ 364.14512 194.7
[M+K]+ 385.07446 181.3
[M+H-H2O]+ 329.10856 177.1
[M+HCOO]- 391.10950 197.0
[M+CH3COO]- 405.12515 198.8
[M+Na-2H]- 367.08597 187.7
[M]+ 346.11075 187.6
[M]- 346.11185 187.6
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

patents stripe