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]+ 311.98658 167.5
[M+Na]+ 333.96852 179.2
[M-H]- 309.97202 170.8
[M+NH4]+ 329.01312 183.0
[M+K]+ 349.94246 164.3
[M+H-H2O]+ 293.97656 164.5
[M+HCOO]- 355.97750 184.4
[M+CH3COO]- 369.99315 200.4
[M+Na-2H]- 331.95397 172.9
[M]+ 310.97875 179.6
[M]- 310.97985 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.