CID 130534856

3-chloro-4-ethynylbenzoic acid

Structural Information

Molecular Formula
C9H5ClO2
SMILES
C#CC1=C(C=C(C=C1)C(=O)O)Cl
InChI
InChI=1S/C9H5ClO2/c1-2-6-3-4-7(9(11)12)5-8(6)10/h1,3-5H,(H,11,12)
InChIKey
ZQRDNRXPYNBFQB-UHFFFAOYSA-N
Compound name
3-chloro-4-ethynylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

179.9978 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.005076 134.8
[M+Na]+ 202.987018 147.2
[M-H]- 178.990524 136.5
[M+NH4]+ 198.031623 153.2
[M+K]+ 218.960958 141.4
[M+H-H2O]+ 162.995060 125.0
[M+HCOO]- 224.996001 148.0
[M+CH3COO]- 239.011651 185.7
[M+Na-2H]- 200.972466 138.7
[M]+ 179.99725142 131.0
[M]- 179.99834858 131.0
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

patents stripe