CID 112599

5-chloro-2-(2-ethoxybut-1-enyl)-3-(3-sulphonatopropyl)benzoxazolium

Structural Information

Molecular Formula
C16H21ClNO5S
SMILES
CCC(=CC1=[N+](C2=C(O1)C=CC(=C2)Cl)CCCS(=O)(=O)O)OCC
InChI
InChI=1S/C16H20ClNO5S/c1-3-13(22-4-2)11-16-18(8-5-9-24(19,20)21)14-10-12(17)6-7-15(14)23-16/h6-7,10-11H,3-5,8-9H2,1-2H3/p+1
InChIKey
VWMFWTUKPDOUCL-UHFFFAOYSA-O
Compound name
3-[5-chloro-2-(2-ethoxybut-1-enyl)-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

374.0829 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.09018 184.2
[M+Na]+ 397.07212 193.7
[M-H]- 373.07562 187.8
[M+NH4]+ 392.11672 197.6
[M+K]+ 413.04606 183.8
[M+H-H2O]+ 357.08016 181.9
[M+HCOO]- 419.08110 193.9
[M+CH3COO]- 433.09675 201.7
[M+Na-2H]- 395.05757 188.5
[M]+ 374.08235 194.3
[M]- 374.08345 194.3
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