CID 3003583

Abx 198

Structural Information

Molecular Formula
C19H21N3O3S
SMILES
CCC(=S)NC[C@H]1CN(C(=O)O1)C2=CC3=C(COCC4=CC=CN43)C=C2
InChI
InChI=1S/C19H21N3O3S/c1-2-18(26)20-9-16-10-22(19(23)25-16)14-6-5-13-11-24-12-15-4-3-7-21(15)17(13)8-14/h3-8,16H,2,9-12H2,1H3,(H,20,26)/t16-/m0/s1
InChIKey
RDRUAFPUSZRWFV-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]propanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

371.13037 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.13765 189.3
[M+Na]+ 394.11959 195.5
[M-H]- 370.12309 197.8
[M+NH4]+ 389.16419 201.5
[M+K]+ 410.09353 196.0
[M+H-H2O]+ 354.12763 182.7
[M+HCOO]- 416.12857 200.6
[M+CH3COO]- 430.14422 198.5
[M+Na-2H]- 392.10504 187.0
[M]+ 371.12982 189.6
[M]- 371.13092 189.6
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

patents stripe