CID 3644634

1-(isocyanatomethyl)-3-methoxybenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

275
Patents

163.06332 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.070596 130.7
[M+Na]+ 186.052538 139.2
[M-H]- 162.056044 136.1
[M+NH4]+ 181.097143 152.0
[M+K]+ 202.026478 138.1
[M+H-H2O]+ 146.060580 124.6
[M+HCOO]- 208.061521 158.7
[M+CH3COO]- 222.077171 181.5
[M+Na-2H]- 184.037986 139.1
[M]+ 163.06277142 133.6
[M]- 163.06386858 133.6
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