CID 4067016

2-methyl-3-butyn-2-yl 4-nitrobenzoate

Structural Information

Molecular Formula
C12H11NO4
SMILES
CC(C)(C#C)OC(=O)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C12H11NO4/c1-4-12(2,3)17-11(14)9-5-7-10(8-6-9)13(15)16/h1,5-8H,2-3H3
InChIKey
RUJMFXQCSVIWGW-UHFFFAOYSA-N
Compound name
2-methylbut-3-yn-2-yl 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.0688 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.07608 148.7
[M+Na]+ 256.05802 160.3
[M+NH4]+ 251.10262 152.0
[M+K]+ 272.03196 155.1
[M-H]- 232.06152 142.3
[M+Na-2H]- 254.04347 151.0
[M]+ 233.06825 147.6
[M]- 233.06935 147.6
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

No patent data available for this compound.