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 174.3
[M+Na]+ 349.09545 183.0
[M-H]- 325.09895 177.7
[M+NH4]+ 344.14005 188.5
[M+K]+ 365.06939 174.7
[M+H-H2O]+ 309.10349 171.1
[M+HCOO]- 371.10443 188.9
[M+CH3COO]- 385.12008 193.8
[M+Na-2H]- 347.08090 180.0
[M]+ 326.10568 181.7
[M]- 326.10678 181.7
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.