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 181.2
[M+Na]+ 364.18882 187.2
[M-H]- 340.19232 187.5
[M+NH4]+ 359.23342 197.2
[M+K]+ 380.16276 179.7
[M+H-H2O]+ 324.19686 178.0
[M+HCOO]- 386.19780 199.0
[M+CH3COO]- 400.21345 218.1
[M+Na-2H]- 362.17427 183.5
[M]+ 341.19905 187.8
[M]- 341.20015 187.8
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.