CID 5193991

3,4-dimethoxyphenethyl isocyanate

Structural Information

Molecular Formula

C₁₁H₁₃NO₃

SMILES

COC1=C(C=C(C=C1)CCN=C=O)OC

InChI

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

InChIKey

VSGOCFOCTSWQHG-UHFFFAOYSA-N

Compound name

4-(2-isocyanatoethyl)-1,2-dimethoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 57
Patents: 207.08954 Da
Monoisotopic Mass: 2.5
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	144.4
[M+Na]+	230.07876	156.7
[M+NH4]+	225.12336	151.9
[M+K]+	246.05270	150.0
[M-H]-	206.08226	146.6
[M+Na-2H]-	228.06421	150.9
[M]+	207.08899	146.6
[M]-	207.09009	146.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe