CID 7012853

Ht1171

Structural Information

Molecular Formula

C₇H₄N₂O₄S₂

SMILES

CC1=C(C=C(S1)C2=NSC(=O)O2)[N+](=O)[O-]

InChI

InChI=1S/C7H4N2O4S2/c1-3-4(9(11)12)2-5(14-3)6-8-15-7(10)13-6/h2H,1H3

InChIKey

ILBBOKHACYTXRK-UHFFFAOYSA-N

Compound name

5-(5-methyl-4-nitrothiophen-2-yl)-1,3,4-oxathiazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 243.96124 Da
Monoisotopic Mass: 2.4
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]+	244.96852	146.3
[M+Na]+	266.95046	158.7
[M+NH4]+	261.99506	154.2
[M+K]+	282.92440	156.4
[M-H]-	242.95396	150.9
[M+Na-2H]-	264.93591	150.8
[M]+	243.96069	150.0
[M]-	243.96179	150.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.