CID 108307

55036-57-2

Structural Information

Molecular Formula
C18H19N2O4S
SMILES
C1=CC=C(C=C1)NC=CC2=[N+](C3=CC=CC=C3O2)CCCS(=O)(=O)O
InChI
InChI=1S/C18H18N2O4S/c21-25(22,23)14-6-13-20-16-9-4-5-10-17(16)24-18(20)11-12-19-15-7-2-1-3-8-15/h1-5,7-12H,6,13-14H2,(H,21,22,23)/p+1
InChIKey
REGUHQHMXCRFSM-UHFFFAOYSA-O
Compound name
3-[2-(2-anilinoethenyl)-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

359.10657 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.11385 178.2
[M+Na]+ 382.09579 192.5
[M+NH4]+ 377.14039 185.5
[M+K]+ 398.06973 186.8
[M-H]- 358.09929 183.5
[M+Na-2H]- 380.08124 185.4
[M]+ 359.10602 182.5
[M]- 359.10712 182.5
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