CID 130160264

2-isocyanato-4-methoxy-1-methylbenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

163.06332 Da
Monoisotopic Mass

3.1
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.