CID 104040

51981-33-0

Structural Information

Molecular Formula
C11H13ClNO4S
SMILES
CC1=[N+](C2=C(O1)C=CC(=C2)Cl)CCCS(=O)(=O)O
InChI
InChI=1S/C11H12ClNO4S/c1-8-13(5-2-6-18(14,15)16)10-7-9(12)3-4-11(10)17-8/h3-4,7H,2,5-6H2,1H3/p+1
InChIKey
FGLWJZIQGDRVHX-UHFFFAOYSA-O
Compound name
3-(5-chloro-2-methyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

290.0254 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.03268 158.1
[M+Na]+ 313.01462 173.2
[M+NH4]+ 308.05922 166.3
[M+K]+ 328.98856 168.3
[M-H]- 289.01812 160.7
[M+Na-2H]- 311.00007 162.7
[M]+ 290.02485 162.1
[M]- 290.02595 162.1
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.