CID 33281

Fc 119

Structural Information

Molecular Formula
C18H25N2O2S
SMILES
CN(CC[N+](C)(C)C)C(=O)C(C1=CC=CC=C1)(C2=CC=CS2)O
InChI
InChI=1S/C18H25N2O2S/c1-19(12-13-20(2,3)4)17(21)18(22,16-11-8-14-23-16)15-9-6-5-7-10-15/h5-11,14,22H,12-13H2,1-4H3/q+1
InChIKey
QTDLLASGNDFODE-UHFFFAOYSA-N
Compound name
2-[(2-hydroxy-2-phenyl-2-thiophen-2-ylacetyl)-methylamino]ethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.16367 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.17095 178.2
[M+Na]+ 356.15289 181.9
[M-H]- 332.15639 186.0
[M+NH4]+ 351.19749 193.9
[M+K]+ 372.12683 174.1
[M+H-H2O]+ 316.16093 173.6
[M+HCOO]- 378.16187 195.4
[M+CH3COO]- 392.17752 207.7
[M+Na-2H]- 354.13834 183.0
[M]+ 333.16312 180.0
[M]- 333.16422 180.0
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.