CID 61090

139-25-3

Structural Information

Molecular Formula
C17H14N2O2
SMILES
CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N=C=O)C)N=C=O
InChI
InChI=1S/C17H14N2O2/c1-12-7-14(3-5-16(12)18-10-20)9-15-4-6-17(19-11-21)13(2)8-15/h3-8H,9H2,1-2H3
InChIKey
DTZHXCBUWSTOPO-UHFFFAOYSA-N
Compound name
1-isocyanato-4-[(4-isocyanato-3-methylphenyl)methyl]-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

10627
Patents

278.10553 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.11281 164.8
[M+Na]+ 301.09475 179.4
[M+NH4]+ 296.13935 172.4
[M+K]+ 317.06869 170.5
[M-H]- 277.09825 170.5
[M+Na-2H]- 299.08020 174.0
[M]+ 278.10498 168.4
[M]- 278.10608 168.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe