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

43
Patents

223.06332 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.070596 158.7
[M+Na]+ 246.052538 168.0
[M-H]- 222.056044 162.8
[M+NH4]+ 241.097143 173.6
[M+K]+ 262.026478 157.9
[M+H-H2O]+ 206.060580 149.4
[M+HCOO]- 268.061521 177.8
[M+CH3COO]- 282.077171 189.9
[M+Na-2H]- 244.037986 164.2
[M]+ 223.06277142 150.7
[M]- 223.06386858 150.7
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