CID 3283762

Methyl 4,4,4-trichloro-3-hydroxybutanoate

Structural Information

Molecular Formula
C5H7Cl3O3
SMILES
COC(=O)CC(C(Cl)(Cl)Cl)O
InChI
InChI=1S/C5H7Cl3O3/c1-11-4(10)2-3(9)5(6,7)8/h3,9H,2H2,1H3
InChIKey
VJTOYQCSENFESD-UHFFFAOYSA-N
Compound name
methyl 4,4,4-trichloro-3-hydroxybutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

219.94608 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.95336 136.4
[M+Na]+ 242.93530 145.1
[M-H]- 218.93880 134.7
[M+NH4]+ 237.97990 155.6
[M+K]+ 258.90924 141.3
[M+H-H2O]+ 202.94334 135.7
[M+HCOO]- 264.94428 142.0
[M+CH3COO]- 278.95993 181.7
[M+Na-2H]- 240.92075 140.1
[M]+ 219.94553 139.8
[M]- 219.94663 139.8
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