CID 2759465

1-isocyano-2-phenylbenzene

Structural Information

Molecular Formula
C13H9N
SMILES
[C-]#[N+]C1=CC=CC=C1C2=CC=CC=C2
InChI
InChI=1S/C13H9N/c1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-10H
InChIKey
MMHFQKUQSDMGSY-UHFFFAOYSA-N
Compound name
1-isocyano-2-phenylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

44
Patents

179.0735 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.080776 147.0
[M+Na]+ 202.062718 156.9
[M-H]- 178.066224 151.2
[M+NH4]+ 197.107323 163.8
[M+K]+ 218.036658 146.0
[M+H-H2O]+ 162.070760 138.4
[M+HCOO]- 224.071701 166.9
[M+CH3COO]- 238.087351 185.3
[M+Na-2H]- 200.048166 154.2
[M]+ 179.07295142 137.8
[M]- 179.07404858 137.8
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