CID 292609

2-methyl-5-nitrophenyl isocyanate

Structural Information

Molecular Formula

C₈H₆N₂O₃

SMILES

CC1=C(C=C(C=C1)[N+](=O)[O-])N=C=O

InChI

InChI=1S/C8H6N2O3/c1-6-2-3-7(10(12)13)4-8(6)9-5-11/h2-4H,1H3

InChIKey

PQFOUIMVTGBFRN-UHFFFAOYSA-N

Compound name

2-isocyanato-1-methyl-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 184
Patents: 178.03784 Da
Monoisotopic Mass: 3.4
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]+	179.04512	132.4
[M+Na]+	201.02706	141.0
[M-H]-	177.03056	138.2
[M+NH4]+	196.07166	152.3
[M+K]+	217.00100	135.8
[M+H-H2O]+	161.03510	131.0
[M+HCOO]-	223.03604	161.6
[M+CH3COO]-	237.05169	178.7
[M+Na-2H]-	199.01251	141.4
[M]+	178.03729	132.6
[M]-	178.03839	132.6

Literature stripe

literature stripe

Patent stripe

patents stripe