CID 6913209

Benzoxazolium, 2-(2-ethoxy-1-propenyl)-3-(3-sulfopropyl)-, inner salt

Structural Information

Molecular Formula
C15H20NO5S
SMILES
CCO/C(=C\C1=[N+](C2=CC=CC=C2O1)CCCS(=O)(=O)O)/C
InChI
InChI=1S/C15H19NO5S/c1-3-20-12(2)11-15-16(9-6-10-22(17,18)19)13-7-4-5-8-14(13)21-15/h4-5,7-8,11H,3,6,9-10H2,1-2H3/p+1/b12-11-
InChIKey
DNWHYZPFPAVOQC-QXMHVHEDSA-O
Compound name
3-[2-[(Z)-2-ethoxyprop-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

0
Patents

326.10623 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.11351 170.8
[M+Na]+ 349.09545 183.2
[M+NH4]+ 344.14005 177.2
[M+K]+ 365.06939 179.5
[M-H]- 325.09895 172.3
[M+Na-2H]- 347.08090 173.9
[M]+ 326.10568 173.6
[M]- 326.10678 173.6
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.