CID 4599361

2,3-dimethoxyphenethyl isocyanate

Structural Information

Molecular Formula

C₁₁H₁₃NO₃

SMILES

COC1=CC=CC(=C1OC)CCN=C=O

InChI

InChI=1S/C11H13NO3/c1-14-10-5-3-4-9(11(10)15-2)6-7-12-8-13/h3-5H,6-7H2,1-2H3

InChIKey

TWNQNDPGGHUEGM-UHFFFAOYSA-N

Compound name

1-(2-isocyanatoethyl)-2,3-dimethoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 207.08954 Da
Monoisotopic Mass: 2.9
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]+	208.09682	142.5
[M+Na]+	230.07876	151.0
[M-H]-	206.08226	147.9
[M+NH4]+	225.12336	162.3
[M+K]+	246.05270	149.9
[M+H-H2O]+	190.08680	135.9
[M+HCOO]-	252.08774	170.1
[M+CH3COO]-	266.10339	190.8
[M+Na-2H]-	228.06421	149.2
[M]+	207.08899	147.9
[M]-	207.09009	148.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe