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
2
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]+ 330.13698 174.4
[M+Na]+ 352.11892 179.6
[M-H]- 328.12242 177.7
[M+NH4]+ 347.16352 188.4
[M+K]+ 368.09286 178.2
[M+H-H2O]+ 312.12696 167.5
[M+HCOO]- 374.12790 189.5
[M+CH3COO]- 388.14355 210.5
[M+Na-2H]- 350.10437 173.6
[M]+ 329.12915 181.2
[M]- 329.13025 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.