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

10
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 134.8
[M+Na]+ 202.98702 147.2
[M-H]- 178.99052 136.5
[M+NH4]+ 198.03162 153.2
[M+K]+ 218.96096 141.4
[M+H-H2O]+ 162.99506 125.0
[M+HCOO]- 224.99600 148.0
[M+CH3COO]- 239.01165 185.7
[M+Na-2H]- 200.97247 138.7
[M]+ 179.99725 131.0
[M]- 179.99835 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