CID 825805

25294-65-9

Structural Information

Molecular Formula
C9H5BrO2
SMILES
C1=CC(=CC=C1C#CC(=O)O)Br
InChI
InChI=1S/C9H5BrO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,(H,11,12)
InChIKey
GZFOMZGALYVQDX-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)prop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

223.9473 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.95458 138.8
[M+Na]+ 246.93652 152.6
[M-H]- 222.94002 141.5
[M+NH4]+ 241.98112 157.7
[M+K]+ 262.91046 140.1
[M+H-H2O]+ 206.94456 133.3
[M+HCOO]- 268.94550 156.0
[M+CH3COO]- 282.96115 189.5
[M+Na-2H]- 244.92197 144.6
[M]+ 223.94675 149.6
[M]- 223.94785 149.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe