CID 3019397

83846-64-4

Structural Information

Molecular Formula

C₁₁H₁₁N₃O₃S

SMILES

C1CSC(=N)N1CC(=O)C2=CC(=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C11H11N3O3S/c12-11-13(4-5-18-11)7-10(15)8-2-1-3-9(6-8)14(16)17/h1-3,6,12H,4-5,7H2

InChIKey

FQZICXNEDHUJQD-UHFFFAOYSA-N

Compound name

2-(2-imino-1,3-thiazolidin-3-yl)-1-(3-nitrophenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 265.05212 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

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]+	266.059396	156.4
[M+Na]+	288.041338	161.6
[M-H]-	264.044844	161.8
[M+NH4]+	283.085943	172.2
[M+K]+	304.015278	154.0
[M+H-H2O]+	248.049380	153.4
[M+HCOO]-	310.050321	174.7
[M+CH3COO]-	324.065971	189.3
[M+Na-2H]-	286.026786	158.7
[M]+	265.05157142	152.7
[M]-	265.05266858	152.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe