CID 3063226

100123-29-3

Structural Information

Molecular Formula
C12H10BrNO4
SMILES
CC(C)(C#CBr)OC(=O)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C12H10BrNO4/c1-12(2,7-8-13)18-11(15)9-3-5-10(6-4-9)14(16)17/h3-6H,1-2H3
InChIKey
JZCXNZAGQVUQKK-UHFFFAOYSA-N
Compound name
(4-bromo-2-methylbut-3-yn-2-yl) 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.9793 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.986576 167.5
[M+Na]+ 333.968518 179.2
[M-H]- 309.972024 170.8
[M+NH4]+ 329.013123 183.0
[M+K]+ 349.942458 164.3
[M+H-H2O]+ 293.976560 164.5
[M+HCOO]- 355.977501 184.4
[M+CH3COO]- 369.993151 200.4
[M+Na-2H]- 331.953966 172.9
[M]+ 310.97875142 179.6
[M]- 310.97984858 179.6
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.