CID 3014044

4-benzylphenyl isocyanate

Structural Information

Molecular Formula
C14H11NO
SMILES
C1=CC=C(C=C1)CC2=CC=C(C=C2)N=C=O
InChI
InChI=1S/C14H11NO/c16-11-15-14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9H,10H2
InChIKey
AGAYZDNGCFSGLT-UHFFFAOYSA-N
Compound name
1-benzyl-4-isocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

500
Patents

209.08406 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.09134 144.3
[M+Na]+ 232.07328 152.1
[M-H]- 208.07678 152.5
[M+NH4]+ 227.11788 163.3
[M+K]+ 248.04722 148.4
[M+H-H2O]+ 192.08132 136.6
[M+HCOO]- 254.08226 171.9
[M+CH3COO]- 268.09791 190.3
[M+Na-2H]- 230.05873 152.6
[M]+ 209.08351 144.9
[M]- 209.08461 144.9
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