CID 130534857

4-chloro-3-ethynylbenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

179.9978 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.00508 130.9
[M+Na]+ 202.98702 144.3
[M+NH4]+ 198.03162 135.8
[M+K]+ 218.96096 135.4
[M-H]- 178.99052 124.4
[M+Na-2H]- 200.97247 134.7
[M]+ 179.99725 130.4
[M]- 179.99835 130.4
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