CID 4686395

5-tert-butyl-2-methoxyphenyl isocyanate

Structural Information

Molecular Formula
C12H15NO2
SMILES
CC(C)(C)C1=CC(=C(C=C1)OC)N=C=O
InChI
InChI=1S/C12H15NO2/c1-12(2,3)9-5-6-11(15-4)10(7-9)13-8-14/h5-7H,1-4H3
InChIKey
WBSNUSBTYTUZJW-UHFFFAOYSA-N
Compound name
4-tert-butyl-2-isocyanato-1-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

107
Patents

205.11028 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.11756 146.0
[M+Na]+ 228.09950 158.4
[M+NH4]+ 223.14410 153.8
[M+K]+ 244.07344 152.1
[M-H]- 204.10300 148.1
[M+Na-2H]- 226.08495 152.7
[M]+ 205.10973 148.4
[M]- 205.11083 148.4
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