CID 7570

101-68-8

Structural Information

Molecular Formula
C15H10N2O2
SMILES
C1=CC(=CC=C1CC2=CC=C(C=C2)N=C=O)N=C=O
InChI
InChI=1S/C15H10N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8H,9H2
InChIKey
UPMLOUAZCHDJJD-UHFFFAOYSA-N
Compound name
1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

376
References

70105
Patents

250.07423 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.08151 156.2
[M+Na]+ 273.06345 170.5
[M+NH4]+ 268.10805 164.1
[M+K]+ 289.03739 161.7
[M-H]- 249.06695 161.9
[M+Na-2H]- 271.04890 166.4
[M]+ 250.07368 159.7
[M]- 250.07478 159.7
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