CID 187910

4-methoxybenzyl isocyanate

Structural Information

Molecular Formula
C9H9NO2
SMILES
COC1=CC=C(C=C1)CN=C=O
InChI
InChI=1S/C9H9NO2/c1-12-9-4-2-8(3-5-9)6-10-7-11/h2-5H,6H2,1H3
InChIKey
QRBHVARIMDDOOV-UHFFFAOYSA-N
Compound name
1-(isocyanatomethyl)-4-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

940
Patents

163.06332 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.07060 132.7
[M+Na]+ 186.05254 145.5
[M+NH4]+ 181.09714 141.1
[M+K]+ 202.02648 138.6
[M-H]- 162.05604 135.5
[M+Na-2H]- 184.03799 140.5
[M]+ 163.06277 135.2
[M]- 163.06387 135.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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