CID 146678280

Dtxsid401021378

Structural Information

Molecular Formula
C15H23NO5S
SMILES
CCC1=CC=CC(=C1N(COC(C)C)C(=O)CS(=O)(=O)O)C
InChI
InChI=1S/C15H23NO5S/c1-5-13-8-6-7-12(4)15(13)16(10-21-11(2)3)14(17)9-22(18,19)20/h6-8,11H,5,9-10H2,1-4H3,(H,18,19,20)
InChIKey
LMSUSYPJQRKCOT-UHFFFAOYSA-N
Compound name
2-[2-ethyl-6-methyl-N-(propan-2-yloxymethyl)anilino]-2-oxoethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

329.1297 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.136976 174.4
[M+Na]+ 352.118918 179.6
[M-H]- 328.122424 177.7
[M+NH4]+ 347.163523 188.4
[M+K]+ 368.092858 178.2
[M+H-H2O]+ 312.126960 167.5
[M+HCOO]- 374.127901 189.5
[M+CH3COO]- 388.143551 210.5
[M+Na-2H]- 350.104366 173.6
[M]+ 329.12915142 181.2
[M]- 329.13024858 181.2
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.