CID 3047608

63754-87-0

Structural Information

Molecular Formula
C13H14BrNO2
SMILES
CC1=CC(=CC(=C1O)C(=O)NC(C)(C)C#C)Br
InChI
InChI=1S/C13H14BrNO2/c1-5-13(3,4)15-12(17)10-7-9(14)6-8(2)11(10)16/h1,6-7,16H,2-4H3,(H,15,17)
InChIKey
IASKSUKHCSTEKQ-UHFFFAOYSA-N
Compound name
5-bromo-2-hydroxy-3-methyl-N-(2-methylbut-3-yn-2-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.02078 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.02806 161.5
[M+Na]+ 318.01000 174.1
[M-H]- 294.01350 164.0
[M+NH4]+ 313.05460 177.8
[M+K]+ 333.98394 161.5
[M+H-H2O]+ 278.01804 155.1
[M+HCOO]- 340.01898 176.6
[M+CH3COO]- 354.03463 206.6
[M+Na-2H]- 315.99545 164.3
[M]+ 295.02023 172.7
[M]- 295.02133 172.7
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.