CID 84688397

1-(benzyloxy)-3-(isocyanomethyl)benzene

Structural Information

Molecular Formula
C15H13NO
SMILES
[C-]#[N+]CC1=CC(=CC=C1)OCC2=CC=CC=C2
InChI
InChI=1S/C15H13NO/c1-16-11-14-8-5-9-15(10-14)17-12-13-6-3-2-4-7-13/h2-10H,11-12H2
InChIKey
WQOSGFHDCOYQKO-UHFFFAOYSA-N
Compound name
1-(isocyanomethyl)-3-phenylmethoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.09972 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.10700 158.4
[M+Na]+ 246.08894 167.4
[M-H]- 222.09244 162.2
[M+NH4]+ 241.13354 173.5
[M+K]+ 262.06288 156.5
[M+H-H2O]+ 206.09698 149.1
[M+HCOO]- 268.09792 177.8
[M+CH3COO]- 282.11357 192.5
[M+Na-2H]- 244.07439 164.6
[M]+ 223.09917 150.9
[M]- 223.10027 150.9
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.