PubChemLite - Chembl265046 (C19H15N3O6S)

Structural Information

Molecular Formula

SMILES

CC1=CSC2=C1C(=O)OC(=N2)[C@H](C)NC(=O)/C=C/C(=O)C3=CC(=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C19H15N3O6S/c1-10-9-29-18-16(10)19(25)28-17(21-18)11(2)20-15(24)7-6-14(23)12-4-3-5-13(8-12)22(26)27/h3-9,11H,1-2H3,(H,20,24)/b7-6+/t11-/m0/s1

InChIKey

OPJWYTYZNZHBFS-MLRMMBSGSA-N

Compound name

(E)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-4-(3-nitrophenyl)-4-oxobut-2-enamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	414.07543	194.7
[M+Na]+	436.05737	200.8
[M-H]-	412.06087	202.4
[M+NH4]+	431.10197	203.9
[M+K]+	452.03131	193.4
[M+H-H2O]+	396.06541	190.8
[M+HCOO]-	458.06635	212.1
[M+CH3COO]-	472.08200	217.8
[M+Na-2H]-	434.04282	197.3
[M]+	413.06760	199.2
[M]-	413.06870	199.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.07543

194.7

[M+Na]+

436.05737

200.8

[M-H]-

412.06087

202.4

[M+NH4]+

431.10197

203.9

[M+K]+

452.03131

193.4

[M+H-H2O]+

396.06541

190.8

[M+HCOO]-

458.06635

212.1

[M+CH3COO]-

472.08200

217.8

[M+Na-2H]-

434.04282

197.3

[M]+

413.06760

199.2

[M]-

413.06870

199.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl265046

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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