CID 3063284

100380-45-8

Structural Information

Molecular Formula
C13H14BrNO2
SMILES
CCC(C)(C#CBr)OC(=O)C1=CC=C(C=C1)N
InChI
InChI=1S/C13H14BrNO2/c1-3-13(2,8-9-14)17-12(16)10-4-6-11(15)7-5-10/h4-7H,3,15H2,1-2H3
InChIKey
HGMXMZRLNUIVHU-UHFFFAOYSA-N
Compound name
(1-bromo-3-methylpent-1-yn-3-yl) 4-aminobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.02078 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.02806 162.9
[M+Na]+ 318.01000 174.6
[M-H]- 294.01350 165.6
[M+NH4]+ 313.05460 179.3
[M+K]+ 333.98394 162.2
[M+H-H2O]+ 278.01804 156.0
[M+HCOO]- 340.01898 178.9
[M+CH3COO]- 354.03463 205.6
[M+Na-2H]- 315.99545 166.4
[M]+ 295.02023 174.2
[M]- 295.02133 174.2
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.