CID 23532955

2-(3,5-dichlorophenyl)propanoic acid

Structural Information

Molecular Formula
C9H8Cl2O2
SMILES
CC(C1=CC(=CC(=C1)Cl)Cl)C(=O)O
InChI
InChI=1S/C9H8Cl2O2/c1-5(9(12)13)6-2-7(10)4-8(11)3-6/h2-5H,1H3,(H,12,13)
InChIKey
AQKYWRFLBKDCIT-UHFFFAOYSA-N
Compound name
2-(3,5-dichlorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

217.99013 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.99741 138.5
[M+Na]+ 240.97935 148.3
[M-H]- 216.98285 140.9
[M+NH4]+ 236.02395 158.0
[M+K]+ 256.95329 143.5
[M+H-H2O]+ 200.98739 135.6
[M+HCOO]- 262.98833 150.9
[M+CH3COO]- 277.00398 184.5
[M+Na-2H]- 238.96480 141.6
[M]+ 217.98958 141.5
[M]- 217.99068 141.5
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