CID 77805

4156-16-5

Structural Information

Molecular Formula
C11H12NO4S
SMILES
CC[N+]1=CC=C(O1)C2=CC(=CC=C2)S(=O)(=O)O
InChI
InChI=1S/C11H11NO4S/c1-2-12-7-6-11(16-12)9-4-3-5-10(8-9)17(13,14)15/h3-8H,2H2,1H3/p+1
InChIKey
MWOOKDULMBMMPN-UHFFFAOYSA-O
Compound name
3-(2-ethyl-1,2-oxazol-2-ium-5-yl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

71
References

6902
Patents

254.0487 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.05598 153.0
[M+Na]+ 277.03792 163.0
[M-H]- 253.04142 159.4
[M+NH4]+ 272.08252 169.0
[M+K]+ 293.01186 155.1
[M+H-H2O]+ 237.04596 149.8
[M+HCOO]- 299.04690 170.0
[M+CH3COO]- 313.06255 179.1
[M+Na-2H]- 275.02337 159.7
[M]+ 254.04815 156.2
[M]- 254.04925 156.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe