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]+ 348.18660 182.4
[M+Na]+ 370.16854 185.5
[M-H]- 346.17204 188.5
[M+NH4]+ 365.21314 196.8
[M+K]+ 386.14248 176.0
[M+H-H2O]+ 330.17658 177.7
[M+HCOO]- 392.17752 198.8
[M+CH3COO]- 406.19317 207.4
[M+Na-2H]- 368.15399 187.4
[M]+ 347.17877 183.3
[M]- 347.17987 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.