CID 33285

Fc 217

Structural Information

Molecular Formula
C19H27N2O2S
SMILES
CC[N+](C)(CC)CCNC(=O)C(C1=CC=CC=C1)(C2=CC=CS2)O
InChI
InChI=1S/C19H26N2O2S/c1-4-21(3,5-2)14-13-20-18(22)19(23,17-12-9-15-24-17)16-10-7-6-8-11-16/h6-12,15,23H,4-5,13-14H2,1-3H3/p+1
InChIKey
WYUPSSWFQGDCLG-UHFFFAOYSA-O
Compound name
diethyl-[2-[(2-hydroxy-2-phenyl-2-thiophen-2-ylacetyl)amino]ethyl]-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.17932 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.186596 182.4
[M+Na]+ 370.168538 185.5
[M-H]- 346.172044 188.5
[M+NH4]+ 365.213143 196.8
[M+K]+ 386.142478 176.0
[M+H-H2O]+ 330.176580 177.7
[M+HCOO]- 392.177521 198.8
[M+CH3COO]- 406.193171 207.4
[M+Na-2H]- 368.153986 187.4
[M]+ 347.17877142 183.3
[M]- 347.17986858 183.3
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.