CID 165774663

3-ethynyl-5-iodobenzoicacid

Structural Information

Molecular Formula
C9H5IO2
SMILES
C#CC1=CC(=CC(=C1)I)C(=O)O
InChI
InChI=1S/C9H5IO2/c1-2-6-3-7(9(11)12)5-8(10)4-6/h1,3-5H,(H,11,12)
InChIKey
HVWSZTBPADESDR-UHFFFAOYSA-N
Compound name
3-ethynyl-5-iodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.93344 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.94072 143.8
[M+Na]+ 294.92266 148.3
[M-H]- 270.92616 139.1
[M+NH4]+ 289.96726 157.2
[M+K]+ 310.89660 149.5
[M+H-H2O]+ 254.93070 129.9
[M+HCOO]- 316.93164 156.2
[M+CH3COO]- 330.94729 192.7
[M+Na-2H]- 292.90811 136.5
[M]+ 271.93289 136.1
[M]- 271.93399 136.1
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.