CID 62272

75790-84-0

Structural Information

Molecular Formula
C16H12N2O2
SMILES
CC1=C(C=C(C=C1)CC2=CC=C(C=C2)N=C=O)N=C=O
InChI
InChI=1S/C16H12N2O2/c1-12-2-3-14(9-16(12)18-11-20)8-13-4-6-15(7-5-13)17-10-19/h2-7,9H,8H2,1H3
InChIKey
OYVQDJGKYZFGDE-UHFFFAOYSA-N
Compound name
2-isocyanato-4-[(4-isocyanatophenyl)methyl]-1-methylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

108
Patents

264.08987 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.09715 158.1
[M+Na]+ 287.07909 167.0
[M-H]- 263.08259 168.1
[M+NH4]+ 282.12369 175.6
[M+K]+ 303.05303 163.1
[M+H-H2O]+ 247.08713 149.5
[M+HCOO]- 309.08807 188.1
[M+CH3COO]- 323.10372 206.0
[M+Na-2H]- 285.06454 164.7
[M]+ 264.08932 161.3
[M]- 264.09042 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