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

10861
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 162.5
[M+Na]+ 301.09475 171.9
[M-H]- 277.09825 172.7
[M+NH4]+ 296.13935 179.8
[M+K]+ 317.06869 167.8
[M+H-H2O]+ 261.10279 153.9
[M+HCOO]- 323.10373 192.1
[M+CH3COO]- 337.11938 210.2
[M+Na-2H]- 299.08020 167.8
[M]+ 278.10498 166.4
[M]- 278.10608 166.4
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