CID 7072

91-97-4

Structural Information

Molecular Formula
C16H12N2O2
SMILES
CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)C)N=C=O
InChI
InChI=1S/C16H12N2O2/c1-11-7-13(3-5-15(11)17-9-19)14-4-6-16(18-10-20)12(2)8-14/h3-8H,1-2H3
InChIKey
ICLCCFKUSALICQ-UHFFFAOYSA-N
Compound name
1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

27228
Patents

264.08987 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.097146 157.9
[M+Na]+ 287.079088 167.7
[M-H]- 263.082594 168.2
[M+NH4]+ 282.123693 175.7
[M+K]+ 303.053028 163.9
[M+H-H2O]+ 247.087130 149.5
[M+HCOO]- 309.088071 187.9
[M+CH3COO]- 323.103721 207.2
[M+Na-2H]- 285.064536 163.7
[M]+ 264.08932142 161.4
[M]- 264.09041858 161.4
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