CID 3023907

3-(o-isocyanatobenzyl)-o-tolyl isocyanate

Structural Information

Molecular Formula
C16H12N2O2
SMILES
CC1=C(C=CC=C1N=C=O)CC2=CC=CC=C2N=C=O
InChI
InChI=1S/C16H12N2O2/c1-12-13(6-4-8-15(12)17-10-19)9-14-5-2-3-7-16(14)18-11-20/h2-8H,9H2,1H3
InChIKey
AYEGYNYLXCZWQH-UHFFFAOYSA-N
Compound name
1-isocyanato-3-[(2-isocyanatophenyl)methyl]-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

264.08987 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.097146 158.1
[M+Na]+ 287.079088 167.0
[M-H]- 263.082594 168.1
[M+NH4]+ 282.123693 175.6
[M+K]+ 303.053028 163.1
[M+H-H2O]+ 247.087130 149.5
[M+HCOO]- 309.088071 188.1
[M+CH3COO]- 323.103721 206.0
[M+Na-2H]- 285.064536 164.7
[M]+ 264.08932142 161.3
[M]- 264.09041858 161.3
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