CID 146678897

Ns00124743

Structural Information

Molecular Formula
C15H21NO5S
SMILES
CCOCN(C1=C(C=CC=C1C)C)C(=O)CS(=O)CC(=O)O
InChI
InChI=1S/C15H21NO5S/c1-4-21-10-16(13(17)8-22(20)9-14(18)19)15-11(2)6-5-7-12(15)3/h5-7H,4,8-10H2,1-3H3,(H,18,19)
InChIKey
QPSIAVNCMWNZLX-UHFFFAOYSA-N
Compound name
2-[2-[N-(ethoxymethyl)-2,6-dimethylanilino]-2-oxoethyl]sulfinylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.11404 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.121316 174.4
[M+Na]+ 350.103258 179.1
[M-H]- 326.106764 177.6
[M+NH4]+ 345.147863 188.3
[M+K]+ 366.077198 177.6
[M+H-H2O]+ 310.111300 167.0
[M+HCOO]- 372.112241 190.0
[M+CH3COO]- 386.127891 211.0
[M+Na-2H]- 348.088706 171.5
[M]+ 327.11349142 181.1
[M]- 327.11458858 181.1
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.