CID 15477476

223646-24-0

Structural Information

Molecular Formula
C12H13NO5S
SMILES
CC1=C(C=CC(=C1C2=NOCC2)S(=O)(=O)C)C(=O)O
InChI
InChI=1S/C12H13NO5S/c1-7-8(12(14)15)3-4-10(19(2,16)17)11(7)9-5-6-18-13-9/h3-4H,5-6H2,1-2H3,(H,14,15)
InChIKey
JHIDHJCCPYAESR-UHFFFAOYSA-N
Compound name
3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

283.05145 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.058726 159.8
[M+Na]+ 306.040668 169.1
[M-H]- 282.044174 165.7
[M+NH4]+ 301.085273 174.9
[M+K]+ 322.014608 167.3
[M+H-H2O]+ 266.048710 154.2
[M+HCOO]- 328.049651 174.7
[M+CH3COO]- 342.065301 193.1
[M+Na-2H]- 304.026116 161.1
[M]+ 283.05090142 164.3
[M]- 283.05199858 164.3
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

patents stripe