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 183.1
[M+Na]+ 382.09579 191.5
[M-H]- 358.09929 189.6
[M+NH4]+ 377.14039 195.2
[M+K]+ 398.06973 180.9
[M+H-H2O]+ 342.10383 178.3
[M+HCOO]- 404.10477 200.0
[M+CH3COO]- 418.12042 201.1
[M+Na-2H]- 380.08124 191.2
[M]+ 359.10602 187.6
[M]- 359.10712 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