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
9
Annotation Hits

375
References

86006
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 153.7
[M+Na]+ 273.06345 162.0
[M-H]- 249.06695 163.4
[M+NH4]+ 268.10805 171.4
[M+K]+ 289.03739 158.3
[M+H-H2O]+ 233.07149 145.1
[M+HCOO]- 295.07243 184.0
[M+CH3COO]- 309.08808 201.8
[M+Na-2H]- 271.04890 161.5
[M]+ 250.07368 156.0
[M]- 250.07478 156.0
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