CID 11970688

82191-15-9

Structural Information

Molecular Formula

C₁₁H₁₃N₃O₃S

SMILES

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

InChI

InChI=1S/C11H13N3O3S/c12-11-13(4-5-18-11)7-10(15)8-2-1-3-9(6-8)14(16)17/h1-3,6,10,12,15H,4-5,7H2

InChIKey

HUXFDEDCBFPIJQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 267.06775 Da
Monoisotopic Mass: 1.2
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]+	268.075026	156.0
[M+Na]+	290.056968	160.5
[M-H]-	266.060474	160.0
[M+NH4]+	285.101573	171.1
[M+K]+	306.030908	152.6
[M+H-H2O]+	250.065010	153.3
[M+HCOO]-	312.065951	172.7
[M+CH3COO]-	326.081601	187.6
[M+Na-2H]-	288.042416	158.1
[M]+	267.06720142	151.3
[M]-	267.06829858	151.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe