CID 6366557

Rgh-5981

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₂S

SMILES

C1CS/C(=C/[N+](=O)[O-])/N1CC2=CC=CC=C2

InChI

InChI=1S/C11H12N2O2S/c14-13(15)9-11-12(6-7-16-11)8-10-4-2-1-3-5-10/h1-5,9H,6-8H2/b11-9+

InChIKey

TULKOBWQIRTXSH-PKNBQFBNSA-N

Compound name

(2E)-3-benzyl-2-(nitromethylidene)-1,3-thiazolidine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 8
Patents: 236.06195 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]+	237.06923	152.1
[M+Na]+	259.05117	158.0
[M-H]-	235.05467	157.4
[M+NH4]+	254.09577	169.7
[M+K]+	275.02511	150.2
[M+H-H2O]+	219.05921	149.4
[M+HCOO]-	281.06015	170.3
[M+CH3COO]-	295.07580	181.0
[M+Na-2H]-	257.03662	154.8
[M]+	236.06140	148.8
[M]-	236.06250	148.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe