CID 222280

1-isocyanato-2-phenylbenzene

Structural Information

Molecular Formula
C13H9NO
SMILES
C1=CC=C(C=C1)C2=CC=CC=C2N=C=O
InChI
InChI=1S/C13H9NO/c15-10-14-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9H
InChIKey
IHHUGFJSEJSCGE-UHFFFAOYSA-N
Compound name
1-isocyanato-2-phenylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1727
Patents

195.06842 Da
Monoisotopic Mass

4.3
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

literature stripe

Patent stripe

patents stripe