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

19
Patents

195.06842 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.07570 139.6
[M+Na]+ 218.05764 147.9
[M-H]- 194.06114 148.0
[M+NH4]+ 213.10224 159.2
[M+K]+ 234.03158 144.4
[M+H-H2O]+ 178.06568 132.2
[M+HCOO]- 240.06662 167.6
[M+CH3COO]- 254.08227 187.3
[M+Na-2H]- 216.04309 148.5
[M]+ 195.06787 139.9
[M]- 195.06897 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