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]+ 234.076076 158.6
[M+Na]+ 256.058018 167.3
[M-H]- 232.061524 160.7
[M+NH4]+ 251.102623 173.5
[M+K]+ 272.031958 160.9
[M+H-H2O]+ 216.066060 150.9
[M+HCOO]- 278.067001 175.5
[M+CH3COO]- 292.082651 192.3
[M+Na-2H]- 254.043466 163.3
[M]+ 233.06825142 153.3
[M]- 233.06934858 153.3
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