CID 5495632

Chembl49670

Structural Information

Molecular Formula
C17H16N2O4S
SMILES
CC1=CSC2=C1N=C(OC2=O)[C@H](C)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C17H16N2O4S/c1-10-9-24-14-13(10)19-15(23-16(14)20)11(2)18-17(21)22-8-12-6-4-3-5-7-12/h3-7,9,11H,8H2,1-2H3,(H,18,21)/t11-/m0/s1
InChIKey
OTRRJCQTEZOIAF-NSHDSACASA-N
Compound name
benzyl N-[(1S)-1-(7-methyl-4-oxothieno[3,2-d][1,3]oxazin-2-yl)ethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.08307 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.09035 178.4
[M+Na]+ 367.07229 187.9
[M-H]- 343.07579 186.6
[M+NH4]+ 362.11689 192.4
[M+K]+ 383.04623 185.0
[M+H-H2O]+ 327.08033 170.9
[M+HCOO]- 389.08127 196.8
[M+CH3COO]- 403.09692 210.3
[M+Na-2H]- 365.05774 180.8
[M]+ 344.08252 186.4
[M]- 344.08362 186.4
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.