CID 59567465

6427-32-3

Structural Information

Molecular Formula
C9H9NO2
SMILES
C1=CC=C(C=C1)COCN=C=O
InChI
InChI=1S/C9H9NO2/c11-7-10-8-12-6-9-4-2-1-3-5-9/h1-5H,6,8H2
InChIKey
FZJUACHCNQLZNP-UHFFFAOYSA-N
Compound name
isocyanatomethoxymethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

163.06332 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.07060 131.2
[M+Na]+ 186.05254 138.7
[M-H]- 162.05604 136.1
[M+NH4]+ 181.09714 152.1
[M+K]+ 202.02648 137.6
[M+H-H2O]+ 146.06058 124.8
[M+HCOO]- 208.06152 159.2
[M+CH3COO]- 222.07717 180.4
[M+Na-2H]- 184.03799 140.3
[M]+ 163.06277 133.7
[M]- 163.06387 133.7
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