CID 3016876

2-nitro-4-(propylthio)aniline

Structural Information

Molecular Formula

C₉H₁₂N₂O₂S

SMILES

CCCSC1=CC(=C(C=C1)N)[N+](=O)[O-]

InChI

InChI=1S/C9H12N2O2S/c1-2-5-14-7-3-4-8(10)9(6-7)11(12)13/h3-4,6H,2,5,10H2,1H3

InChIKey

LFZBJSIIHWNZAW-UHFFFAOYSA-N

Compound name

2-nitro-4-propylsulfanylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 212.06195 Da
Monoisotopic Mass: 2.6
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]+	213.06923	141.6
[M+Na]+	235.05117	153.6
[M+NH4]+	230.09577	150.2
[M+K]+	251.02511	148.2
[M-H]-	211.05467	145.7
[M+Na-2H]-	233.03662	147.3
[M]+	212.06140	144.8
[M]-	212.06250	144.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe