CID 31550

22873-15-0

Structural Information

Molecular Formula

C₈H₈N₂O₃S

SMILES

CNC(=O)SC1=CC=C(C=C1)[N+](=O)[O-]

InChI

InChI=1S/C8H8N2O3S/c1-9-8(11)14-7-4-2-6(3-5-7)10(12)13/h2-5H,1H3,(H,9,11)

InChIKey

MMQALLGJHGMBEU-UHFFFAOYSA-N

Compound name

S-(4-nitrophenyl) N-methylcarbamothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 212.02556 Da
Monoisotopic Mass: 1.9
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]+	213.03284	140.2
[M+Na]+	235.01478	151.5
[M+NH4]+	230.05938	148.1
[M+K]+	250.98872	147.2
[M-H]-	211.01828	143.5
[M+Na-2H]-	233.00023	145.9
[M]+	212.02501	142.9
[M]-	212.02611	142.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe