CID 101274

Pentachlorophenyl butyrate

Structural Information

Molecular Formula
C10H7Cl5O2
SMILES
CCCC(=O)OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C10H7Cl5O2/c1-2-3-4(16)17-10-8(14)6(12)5(11)7(13)9(10)15/h2-3H2,1H3
InChIKey
KCXVYDVAQYFMHH-UHFFFAOYSA-N
Compound name
(2,3,4,5,6-pentachlorophenyl) butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

333.88885 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.89613 162.2
[M+Na]+ 356.87807 172.6
[M-H]- 332.88157 161.3
[M+NH4]+ 351.92267 176.9
[M+K]+ 372.85201 167.3
[M+H-H2O]+ 316.88611 160.6
[M+HCOO]- 378.88705 159.7
[M+CH3COO]- 392.90270 208.7
[M+Na-2H]- 354.86352 160.1
[M]+ 333.88830 165.4
[M]- 333.88940 165.4
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