CID 555695

4-methyl-2-nitrophenyl isocyanate

Structural Information

Molecular Formula

C₈H₆N₂O₃

SMILES

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

InChI

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

InChIKey

RTXDHIPQKZLDJD-UHFFFAOYSA-N

Compound name

1-isocyanato-4-methyl-2-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 106
Patents: 178.03784 Da
Monoisotopic Mass: 3.0
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]+	179.045116	132.4
[M+Na]+	201.027058	141.0
[M-H]-	177.030564	138.2
[M+NH4]+	196.071663	152.3
[M+K]+	217.000998	135.8
[M+H-H2O]+	161.035100	131.0
[M+HCOO]-	223.036041	161.6
[M+CH3COO]-	237.051691	178.7
[M+Na-2H]-	199.012506	141.4
[M]+	178.03729142	132.6
[M]-	178.03838858	132.6

Literature stripe

literature stripe

Patent stripe

patents stripe