CID 62593

5873-54-1

Structural Information

Molecular Formula
C15H10N2O2
SMILES
C1=CC=C(C(=C1)CC2=CC=C(C=C2)N=C=O)N=C=O
InChI
InChI=1S/C15H10N2O2/c18-10-16-14-7-5-12(6-8-14)9-13-3-1-2-4-15(13)17-11-19/h1-8H,9H2
InChIKey
LFSYUSUFCBOHGU-UHFFFAOYSA-N
Compound name
1-isocyanato-2-[(4-isocyanatophenyl)methyl]benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

33607
Patents

250.07423 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.081506 153.7
[M+Na]+ 273.063448 162.0
[M-H]- 249.066954 163.4
[M+NH4]+ 268.108053 171.4
[M+K]+ 289.037388 158.3
[M+H-H2O]+ 233.071490 145.1
[M+HCOO]- 295.072431 184.0
[M+CH3COO]- 309.088081 201.8
[M+Na-2H]- 271.048896 161.5
[M]+ 250.07368142 156.0
[M]- 250.07477858 156.0
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