CID 3612319

4-biphenylyl isocyanate

Structural Information

Molecular Formula
C13H9NO
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)N=C=O
InChI
InChI=1S/C13H9NO/c15-10-14-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H
InChIKey
WIRPZDICFIIBRF-UHFFFAOYSA-N
Compound name
1-isocyanato-4-phenylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

740
Patents

195.06842 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.07570 141.8
[M+Na]+ 218.05764 157.3
[M+NH4]+ 213.10224 151.4
[M+K]+ 234.03158 148.4
[M-H]- 194.06114 147.8
[M+Na-2H]- 216.04309 153.3
[M]+ 195.06787 145.8
[M]- 195.06897 145.8
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