CID 43140668

4-methoxy-3-[(3-methyl-1,2-oxazol-5-yl)methanesulfonyl]benzoic acid

Structural Information

Molecular Formula
C13H13NO6S
SMILES
CC1=NOC(=C1)CS(=O)(=O)C2=C(C=CC(=C2)C(=O)O)OC
InChI
InChI=1S/C13H13NO6S/c1-8-5-10(20-14-8)7-21(17,18)12-6-9(13(15)16)3-4-11(12)19-2/h3-6H,7H2,1-2H3,(H,15,16)
InChIKey
QXOHUSOJDPRZNW-UHFFFAOYSA-N
Compound name
4-methoxy-3-[(3-methyl-1,2-oxazol-5-yl)methylsulfonyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.04636 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.05364 166.2
[M+Na]+ 334.03558 175.7
[M-H]- 310.03908 172.3
[M+NH4]+ 329.08018 180.0
[M+K]+ 350.00952 174.1
[M+H-H2O]+ 294.04362 160.0
[M+HCOO]- 356.04456 182.3
[M+CH3COO]- 370.06021 198.0
[M+Na-2H]- 332.02103 168.1
[M]+ 311.04581 173.8
[M]- 311.04691 173.8
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.