CID 4522775

35010-17-4

Structural Information

Molecular Formula
C14H9NO2
SMILES
C1=CC=C(C=C1)C#CC2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C14H9NO2/c16-15(17)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H
InChIKey
OXTHQALUIYPPEV-UHFFFAOYSA-N
Compound name
1-nitro-2-(2-phenylethynyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

223.06332 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.07060 151.5
[M+Na]+ 246.05254 166.7
[M+NH4]+ 241.09714 157.0
[M+K]+ 262.02648 157.6
[M-H]- 222.05604 149.3
[M+Na-2H]- 244.03799 157.9
[M]+ 223.06277 152.3
[M]- 223.06387 152.3
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