CID 3084813

Ethanol, 2-(ethyl(3-methylphenyl)amino)-, hydrogen sulfate (ester)

Structural Information

Molecular Formula
C11H17NO4S
SMILES
CCN(CCOS(=O)(=O)O)C1=CC=CC(=C1)C
InChI
InChI=1S/C11H17NO4S/c1-3-12(7-8-16-17(13,14)15)11-6-4-5-10(2)9-11/h4-6,9H,3,7-8H2,1-2H3,(H,13,14,15)
InChIKey
LELANZDZYBEHBR-UHFFFAOYSA-N
Compound name
2-(N-ethyl-3-methylanilino)ethyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

259.08783 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.09511 155.9
[M+Na]+ 282.07705 162.6
[M-H]- 258.08055 159.6
[M+NH4]+ 277.12165 172.9
[M+K]+ 298.05099 160.8
[M+H-H2O]+ 242.08509 149.4
[M+HCOO]- 304.08603 174.1
[M+CH3COO]- 318.10168 194.9
[M+Na-2H]- 280.06250 159.5
[M]+ 259.08728 161.4
[M]- 259.08838 161.4
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

patents stripe