CID 16767546

926241-64-7

Structural Information

Molecular Formula
C10H11NO5S
SMILES
CS(=O)(=O)N1CC(OC2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C10H11NO5S/c1-17(14,15)11-6-9(10(12)13)16-8-5-3-2-4-7(8)11/h2-5,9H,6H2,1H3,(H,12,13)
InChIKey
IRHUTUSIVLDLCK-UHFFFAOYSA-N
Compound name
4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.0358 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.04308 150.4
[M+Na]+ 280.02502 158.6
[M-H]- 256.02852 153.0
[M+NH4]+ 275.06962 165.4
[M+K]+ 295.99896 157.2
[M+H-H2O]+ 240.03306 144.6
[M+HCOO]- 302.03400 161.9
[M+CH3COO]- 316.04965 188.3
[M+Na-2H]- 278.01047 155.9
[M]+ 257.03525 153.0
[M]- 257.03635 153.0
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.