CID 12793517

85324-94-3

Structural Information

Molecular Formula

C₁₀H₁₁NO

SMILES

CC1=CC(=C(C=C1C)N=C=O)C

InChI

InChI=1S/C10H11NO/c1-7-4-9(3)10(11-6-12)5-8(7)2/h4-5H,1-3H3

InChIKey

MAIFYUSBGLFXDA-UHFFFAOYSA-N

Compound name

1-isocyanato-2,4,5-trimethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 86
Patents: 161.08406 Da
Monoisotopic Mass: 3.8
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]+	162.09134	133.2
[M+Na]+	184.07328	147.2
[M+NH4]+	179.11788	142.1
[M+K]+	200.04722	139.8
[M-H]-	160.07678	136.6
[M+Na-2H]-	182.05873	140.8
[M]+	161.08351	136.2
[M]-	161.08461	136.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe