CID 84661

Methyl 4-(trichloromethyl)benzoate

Structural Information

Molecular Formula
C9H7Cl3O2
SMILES
COC(=O)C1=CC=C(C=C1)C(Cl)(Cl)Cl
InChI
InChI=1S/C9H7Cl3O2/c1-14-8(13)6-2-4-7(5-3-6)9(10,11)12/h2-5H,1H3
InChIKey
PWFPDRYHJFGZDV-UHFFFAOYSA-N
Compound name
methyl 4-(trichloromethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

251.95116 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.958436 146.2
[M+Na]+ 274.940378 156.2
[M-H]- 250.943884 148.7
[M+NH4]+ 269.984983 164.9
[M+K]+ 290.914318 151.1
[M+H-H2O]+ 234.948420 143.4
[M+HCOO]- 296.949361 153.9
[M+CH3COO]- 310.965011 189.5
[M+Na-2H]- 272.925826 151.0
[M]+ 251.95061142 150.5
[M]- 251.95170858 150.5
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