CID 50998820

1-ethynyl-4-methyl-2-nitrobenzene

Structural Information

Molecular Formula
C9H7NO2
SMILES
CC1=CC(=C(C=C1)C#C)[N+](=O)[O-]
InChI
InChI=1S/C9H7NO2/c1-3-8-5-4-7(2)6-9(8)10(11)12/h1,4-6H,2H3
InChIKey
RJPKYJUAXQGVAQ-UHFFFAOYSA-N
Compound name
1-ethynyl-4-methyl-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

161.04768 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.054956 137.3
[M+Na]+ 184.036898 148.0
[M-H]- 160.040404 140.0
[M+NH4]+ 179.081503 155.3
[M+K]+ 200.010838 140.9
[M+H-H2O]+ 144.044940 130.2
[M+HCOO]- 206.045881 157.0
[M+CH3COO]- 220.061531 182.2
[M+Na-2H]- 182.022346 143.1
[M]+ 161.04713142 130.9
[M]- 161.04822858 130.9
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