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]+ 326.00224 171.7
[M+Na]+ 347.98418 183.0
[M-H]- 323.98768 174.8
[M+NH4]+ 343.02878 186.7
[M+K]+ 363.95812 167.9
[M+H-H2O]+ 307.99222 168.5
[M+HCOO]- 369.99316 188.3
[M+CH3COO]- 384.00881 202.9
[M+Na-2H]- 345.96963 176.7
[M]+ 324.99441 184.0
[M]- 324.99551 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.