CID 44925

Tl-969

Structural Information

Molecular Formula
C18H30ClN2O2
SMILES
CCN(CCCl)C(=O)OC1=CC(=CC(=C1C)[N+](C)(C)C)C(C)C
InChI
InChI=1S/C18H30ClN2O2/c1-8-20(10-9-19)18(22)23-17-12-15(13(2)3)11-16(14(17)4)21(5,6)7/h11-13H,8-10H2,1-7H3/q+1
InChIKey
KIYMBDKUDYPEKP-UHFFFAOYSA-N
Compound name
[3-[2-chloroethyl(ethyl)carbamoyl]oxy-2-methyl-5-propan-2-ylphenyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.1996 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.20688 182.1
[M+Na]+ 364.18882 194.7
[M+NH4]+ 359.23342 190.1
[M+K]+ 380.16276 189.2
[M-H]- 340.19232 186.2
[M+Na-2H]- 362.17427 187.5
[M]+ 341.19905 185.7
[M]- 341.20015 185.7
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.