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

63
Patents

207.08954 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.096816 142.5
[M+Na]+ 230.078758 151.0
[M-H]- 206.082264 147.9
[M+NH4]+ 225.123363 162.3
[M+K]+ 246.052698 149.9
[M+H-H2O]+ 190.086800 135.9
[M+HCOO]- 252.087741 170.1
[M+CH3COO]- 266.103391 190.8
[M+Na-2H]- 228.064206 149.2
[M]+ 207.08899142 148.0
[M]- 207.09008858 148.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe