CID 4250935

(isocyanatomethylene)dibenzene

Structural Information

Molecular Formula
C14H11NO
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)N=C=O
InChI
InChI=1S/C14H11NO/c16-11-15-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H
InChIKey
BWLKKFSDKDJGDZ-UHFFFAOYSA-N
Compound name
[isocyanato(phenyl)methyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2495
Patents

209.08406 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.09134 145.1
[M+Na]+ 232.07328 151.6
[M-H]- 208.07678 152.9
[M+NH4]+ 227.11788 163.6
[M+K]+ 248.04722 148.3
[M+H-H2O]+ 192.08132 137.3
[M+HCOO]- 254.08226 171.6
[M+CH3COO]- 268.09791 190.0
[M+Na-2H]- 230.05873 152.8
[M]+ 209.08351 144.6
[M]- 209.08461 144.6
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