CID 2734905

4-methoxy-2-methylphenyl isocyanate

Structural Information

Molecular Formula
C9H9NO2
SMILES
CC1=C(C=CC(=C1)OC)N=C=O
InChI
InChI=1S/C9H9NO2/c1-7-5-8(12-2)3-4-9(7)10-6-11/h3-5H,1-2H3
InChIKey
XGRQPTXFVDRJMY-UHFFFAOYSA-N
Compound name
1-isocyanato-4-methoxy-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

380
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 132.3
[M+Na]+ 186.05254 145.5
[M+NH4]+ 181.09714 140.7
[M+K]+ 202.02648 138.7
[M-H]- 162.05604 135.1
[M+Na-2H]- 184.03799 139.8
[M]+ 163.06277 134.9
[M]- 163.06387 134.9
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

patents stripe