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

9
Patents

161.04768 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.05496 137.3
[M+Na]+ 184.03690 148.0
[M-H]- 160.04040 140.0
[M+NH4]+ 179.08150 155.3
[M+K]+ 200.01084 140.9
[M+H-H2O]+ 144.04494 130.2
[M+HCOO]- 206.04588 157.0
[M+CH3COO]- 220.06153 182.2
[M+Na-2H]- 182.02235 143.1
[M]+ 161.04713 130.9
[M]- 161.04823 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