CID 4075163

4,5-dimethyl-2-nitrophenyl isocyanate

Structural Information

Molecular Formula

C₉H₈N₂O₃

SMILES

CC1=CC(=C(C=C1C)[N+](=O)[O-])N=C=O

InChI

InChI=1S/C9H8N2O3/c1-6-3-8(10-5-12)9(11(13)14)4-7(6)2/h3-4H,1-2H3

InChIKey

JWDCMBHOPBMPPZ-UHFFFAOYSA-N

Compound name

1-isocyanato-4,5-dimethyl-2-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 192.0535 Da
Monoisotopic Mass: 3.3
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]+	193.06078	138.0
[M+Na]+	215.04272	151.6
[M+NH4]+	210.08732	145.7
[M+K]+	231.01666	148.0
[M-H]-	191.04622	141.7
[M+Na-2H]-	213.02817	144.5
[M]+	192.05295	140.8
[M]-	192.05405	140.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe