CID 10584012

1-isocyanato-3-phenylbenzene

Structural Information

Molecular Formula
C13H9NO
SMILES
C1=CC=C(C=C1)C2=CC(=CC=C2)N=C=O
InChI
InChI=1S/C13H9NO/c15-10-14-13-8-4-7-12(9-13)11-5-2-1-3-6-11/h1-9H
InChIKey
NGFRUGGCCFCWIL-UHFFFAOYSA-N
Compound name
1-isocyanato-3-phenylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

195.06842 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.075696 139.6
[M+Na]+ 218.057638 147.9
[M-H]- 194.061144 148.0
[M+NH4]+ 213.102243 159.2
[M+K]+ 234.031578 144.4
[M+H-H2O]+ 178.065680 132.2
[M+HCOO]- 240.066621 167.6
[M+CH3COO]- 254.082271 187.3
[M+Na-2H]- 216.043086 148.5
[M]+ 195.06787142 139.9
[M]- 195.06896858 139.9
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