CID 3063141

Brn 3297973

Structural Information

Molecular Formula
C12H12BrNO2
SMILES
CC(C)(C#CBr)OC(=O)C1=CC=C(C=C1)N
InChI
InChI=1S/C12H12BrNO2/c1-12(2,7-8-13)16-11(15)9-3-5-10(14)6-4-9/h3-6H,14H2,1-2H3
InChIKey
MAQRJNMJYAEGHO-UHFFFAOYSA-N
Compound name
(4-bromo-2-methylbut-3-yn-2-yl) 4-aminobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.00513 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.01241 158.9
[M+Na]+ 303.99435 171.0
[M-H]- 279.99785 161.8
[M+NH4]+ 299.03895 175.8
[M+K]+ 319.96829 158.8
[M+H-H2O]+ 264.00239 152.2
[M+HCOO]- 326.00333 175.1
[M+CH3COO]- 340.01898 203.1
[M+Na-2H]- 301.97980 162.9
[M]+ 281.00458 169.9
[M]- 281.00568 169.9
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.