CID 3003582

Abx 197

Structural Information

Molecular Formula
C18H19N3O3S
SMILES
CC(=S)NC[C@H]1CN(C(=O)O1)C2=CC3=C(COCC4=CC=CN43)C=C2
InChI
InChI=1S/C18H19N3O3S/c1-12(25)19-8-16-9-21(18(22)24-16)14-5-4-13-10-23-11-15-3-2-6-20(15)17(13)7-14/h2-7,16H,8-11H2,1H3,(H,19,25)/t16-/m0/s1
InChIKey
VOEYDDPOQWMTPH-INIZCTEOSA-N
Compound name
N-[[(5S)-3-(4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-9-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.11472 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.12200 185.1
[M+Na]+ 380.10394 191.7
[M-H]- 356.10744 193.7
[M+NH4]+ 375.14854 197.8
[M+K]+ 396.07788 192.4
[M+H-H2O]+ 340.11198 178.7
[M+HCOO]- 402.11292 196.7
[M+CH3COO]- 416.12857 194.7
[M+Na-2H]- 378.08939 183.3
[M]+ 357.11417 185.1
[M]- 357.11527 185.1
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.