CID 112428

Benzoxazolium, 2,5-dimethyl-3-(3-sulfopropyl)-, inner salt

Structural Information

Molecular Formula
C12H16NO4S
SMILES
CC1=CC2=C(C=C1)OC(=[N+]2CCCS(=O)(=O)O)C
InChI
InChI=1S/C12H15NO4S/c1-9-4-5-12-11(8-9)13(10(2)17-12)6-3-7-18(14,15)16/h4-5,8H,3,6-7H2,1-2H3/p+1
InChIKey
ZKSJRECMNSQHIZ-UHFFFAOYSA-O
Compound name
3-(2,5-dimethyl-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

270.08002 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.08730 155.6
[M+Na]+ 293.06924 169.8
[M+NH4]+ 288.11384 163.5
[M+K]+ 309.04318 165.7
[M-H]- 269.07274 158.3
[M+Na-2H]- 291.05469 160.0
[M]+ 270.07947 159.2
[M]- 270.08057 159.2
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.