CID 33283

Fc 108

Structural Information

Molecular Formula
C20H29N2O2S
SMILES
CC[N+](C)(CC)CCN(C)C(=O)C(C1=CC=CC=C1)(C2=CC=CS2)O
InChI
InChI=1S/C20H29N2O2S/c1-5-22(4,6-2)15-14-21(3)19(23)20(24,18-13-10-16-25-18)17-11-8-7-9-12-17/h7-13,16,24H,5-6,14-15H2,1-4H3/q+1
InChIKey
RZQCWRWWAWOGGE-UHFFFAOYSA-N
Compound name
diethyl-[2-[(2-hydroxy-2-phenyl-2-thiophen-2-ylacetyl)-methylamino]ethyl]-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.19498 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.20226 187.3
[M+Na]+ 384.18420 190.1
[M-H]- 360.18770 194.7
[M+NH4]+ 379.22880 201.8
[M+K]+ 400.15814 181.8
[M+H-H2O]+ 344.19224 182.2
[M+HCOO]- 406.19318 203.8
[M+CH3COO]- 420.20883 213.6
[M+Na-2H]- 382.16965 191.1
[M]+ 361.19443 189.7
[M]- 361.19553 189.7
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.