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 158.6
[M+Na]+ 256.05802 167.3
[M-H]- 232.06152 160.7
[M+NH4]+ 251.10262 173.5
[M+K]+ 272.03196 160.9
[M+H-H2O]+ 216.06606 150.9
[M+HCOO]- 278.06700 175.5
[M+CH3COO]- 292.08265 192.3
[M+Na-2H]- 254.04347 163.3
[M]+ 233.06825 153.3
[M]- 233.06935 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