CID 3017625

65750-59-6

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₄S

SMILES

C1=CC(=CC=C1COC(=O)NCCS)[N+](=O)[O-]

InChI

InChI=1S/C10H12N2O4S/c13-10(11-5-6-17)16-7-8-1-3-9(4-2-8)12(14)15/h1-4,17H,5-7H2,(H,11,13)

InChIKey

WZKJVDAVEBGOMU-UHFFFAOYSA-N

Compound name

(4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 214
Patents: 256.0518 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]+	257.059076	153.4
[M+Na]+	279.041018	158.6
[M-H]-	255.044524	156.8
[M+NH4]+	274.085623	169.4
[M+K]+	295.014958	152.2
[M+H-H2O]+	239.049060	150.8
[M+HCOO]-	301.050001	173.8
[M+CH3COO]-	315.065651	187.8
[M+Na-2H]-	277.026466	157.9
[M]+	256.05125142	154.8
[M]-	256.05234858	154.8

Literature stripe

literature stripe

Patent stripe

patents stripe