CID 94412

Pentyl 3,5,6-trichlorosalicylate

Structural Information

Molecular Formula
C12H13Cl3O3
SMILES
CCCCCOC(=O)C1=C(C(=CC(=C1Cl)Cl)Cl)O
InChI
InChI=1S/C12H13Cl3O3/c1-2-3-4-5-18-12(17)9-10(15)7(13)6-8(14)11(9)16/h6,16H,2-5H2,1H3
InChIKey
LSJXFRHMMURWFI-UHFFFAOYSA-N
Compound name
pentyl 2,3,5-trichloro-6-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

309.99304 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.00032 159.7
[M+Na]+ 332.98226 170.0
[M-H]- 308.98576 161.0
[M+NH4]+ 328.02686 176.1
[M+K]+ 348.95620 163.9
[M+H-H2O]+ 292.99030 157.0
[M+HCOO]- 354.99124 166.8
[M+CH3COO]- 369.00689 201.2
[M+Na-2H]- 330.96771 160.0
[M]+ 309.99249 166.3
[M]- 309.99359 166.3
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