CID 3063282

100375-67-5

Structural Information

Molecular Formula
C13H12BrNO4
SMILES
CCC(C)(C#CBr)OC(=O)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C13H12BrNO4/c1-3-13(2,8-9-14)19-12(16)10-4-6-11(7-5-10)15(17)18/h4-7H,3H2,1-2H3
InChIKey
VLYBUZUGGHTZKD-UHFFFAOYSA-N
Compound name
(1-bromo-3-methylpent-1-yn-3-yl) 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.99496 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.002236 171.7
[M+Na]+ 347.984178 183.0
[M-H]- 323.987684 174.8
[M+NH4]+ 343.028783 186.7
[M+K]+ 363.958118 167.9
[M+H-H2O]+ 307.992220 168.5
[M+HCOO]- 369.993161 188.3
[M+CH3COO]- 384.008811 202.9
[M+Na-2H]- 345.969626 176.7
[M]+ 324.99441142 184.0
[M]- 324.99550858 184.0
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.