CID 104040

5-chloro-2-methyl-3-(3-sulphonatopropyl)benzoxazolium

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 159.0
[M+Na]+ 313.01462 171.1
[M-H]- 289.01812 163.3
[M+NH4]+ 308.05922 176.0
[M+K]+ 328.98856 161.7
[M+H-H2O]+ 273.02266 157.5
[M+HCOO]- 335.02360 171.0
[M+CH3COO]- 349.03925 185.6
[M+Na-2H]- 311.00007 166.3
[M]+ 290.02485 167.3
[M]- 290.02595 167.3
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

No patent data available for this compound.