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 159.3
[M+Na]+ 318.01000 161.4
[M+NH4]+ 313.05460 159.9
[M+K]+ 333.98394 158.9
[M-H]- 294.01350 152.2
[M+Na-2H]- 315.99545 158.9
[M]+ 295.02023 155.7
[M]- 295.02133 155.7
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.