CID 136752

1-ethynyl-4-nitrobenzene

Structural Information

Molecular Formula
C8H5NO2
SMILES
C#CC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C8H5NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6H
InChIKey
GAZZTEJDUGESGQ-UHFFFAOYSA-N
Compound name
1-ethynyl-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

670
Patents

147.03203 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.03931 133.9
[M+Na]+ 170.02125 144.2
[M-H]- 146.02475 136.4
[M+NH4]+ 165.06585 152.2
[M+K]+ 185.99519 137.2
[M+H-H2O]+ 130.02929 126.7
[M+HCOO]- 192.03023 153.9
[M+CH3COO]- 206.04588 178.6
[M+Na-2H]- 168.00670 140.8
[M]+ 147.03148 126.9
[M]- 147.03258 126.9
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