CID 131371599

5-nitroisothiazole-3-carbaldehyde

Structural Information

Molecular Formula

C₄H₂N₂O₃S

SMILES

C1=C(SN=C1C=O)[N+](=O)[O-]

InChI

InChI=1S/C4H2N2O3S/c7-2-3-1-4(6(8)9)10-5-3/h1-2H

InChIKey

NLKCWWKLBUQBCX-UHFFFAOYSA-N

Compound name

5-nitro-1,2-thiazole-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 157.9786 Da
Monoisotopic Mass: 0.9
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]+	158.985876	126.7
[M+Na]+	180.967818	136.1
[M-H]-	156.971324	130.2
[M+NH4]+	176.012423	147.8
[M+K]+	196.941758	130.7
[M+H-H2O]+	140.975860	125.6
[M+HCOO]-	202.976801	148.5
[M+CH3COO]-	216.992451	166.3
[M+Na-2H]-	178.953266	132.4
[M]+	157.97805142	127.5
[M]-	157.97914858	127.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe