CID 129909084

Eutypellazine i

Structural Information

Molecular Formula
C19H18N2O3S
SMILES
CS[C@@]1(C(=O)N/C(=C\C2=CC=CC=C2)/C(=O)N1)CC3=CC=CC=C3O
InChI
InChI=1S/C19H18N2O3S/c1-25-19(12-14-9-5-6-10-16(14)22)18(24)20-15(17(23)21-19)11-13-7-3-2-4-8-13/h2-11,22H,12H2,1H3,(H,20,24)(H,21,23)/b15-11-/t19-/m1/s1
InChIKey
NZNWTLCVZHTAQS-ILCZHQDMSA-N
Compound name
(3R,6Z)-6-benzylidene-3-[(2-hydroxyphenyl)methyl]-3-methylsulfanylpiperazine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.10382 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.11110 182.9
[M+Na]+ 377.09304 189.7
[M-H]- 353.09654 185.6
[M+NH4]+ 372.13764 193.2
[M+K]+ 393.06698 181.3
[M+H-H2O]+ 337.10108 174.4
[M+HCOO]- 399.10202 191.8
[M+CH3COO]- 413.11767 190.7
[M+Na-2H]- 375.07849 182.9
[M]+ 354.10327 178.8
[M]- 354.10437 178.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.