CID 6478345

Chembl138423

Structural Information

Molecular Formula
C16H13N3O5S2
SMILES
CC1=CSC2=C1C(=O)OC(=N2)[C@H](C)NC(=O)/C=C/C3=CC=C(S3)[N+](=O)[O-]
InChI
InChI=1S/C16H13N3O5S2/c1-8-7-25-15-13(8)16(21)24-14(18-15)9(2)17-11(20)5-3-10-4-6-12(26-10)19(22)23/h3-7,9H,1-2H3,(H,17,20)/b5-3+/t9-/m0/s1
InChIKey
DALRBTWTKYAUTR-SGRBOOSSSA-N
Compound name
(E)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

391.02966 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.03694 189.3
[M+Na]+ 414.01888 197.2
[M-H]- 390.02238 197.4
[M+NH4]+ 409.06348 202.2
[M+K]+ 429.99282 189.0
[M+H-H2O]+ 374.02692 187.8
[M+HCOO]- 436.02786 203.9
[M+CH3COO]- 450.04351 210.8
[M+Na-2H]- 412.00433 190.9
[M]+ 391.02911 194.2
[M]- 391.03021 194.2
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.