CID 137690

2-nitrophenyl isothiocyanate

Structural Information

Molecular Formula

C₇H₄N₂O₂S

SMILES

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

InChI

InChI=1S/C7H4N2O2S/c10-9(11)7-4-2-1-3-6(7)8-5-12/h1-4H

InChIKey

CBWJHIXSVFDERH-UHFFFAOYSA-N

Compound name

1-isothiocyanato-2-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 916
Patents: 179.99934 Da
Monoisotopic Mass: 3.2
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]+	181.00662	132.3
[M+Na]+	202.98856	140.3
[M-H]-	178.99206	137.8
[M+NH4]+	198.03316	152.2
[M+K]+	218.96250	133.5
[M+H-H2O]+	162.99660	130.5
[M+HCOO]-	224.99754	155.9
[M+CH3COO]-	239.01319	176.3
[M+Na-2H]-	200.97401	139.2
[M]+	179.99879	131.8
[M]-	179.99989	131.8

Literature stripe

literature stripe

Patent stripe

patents stripe