CID 18959012

Tert-butyl 4-(chloromethyl)benzoate

Structural Information

Molecular Formula
C12H15ClO2
SMILES
CC(C)(C)OC(=O)C1=CC=C(C=C1)CCl
InChI
InChI=1S/C12H15ClO2/c1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10/h4-7H,8H2,1-3H3
InChIKey
UDAULNDFFKITRZ-UHFFFAOYSA-N
Compound name
tert-butyl 4-(chloromethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

94
Patents

226.07605 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.083326 148.3
[M+Na]+ 249.065268 156.9
[M-H]- 225.068774 152.2
[M+NH4]+ 244.109873 167.9
[M+K]+ 265.039208 153.6
[M+H-H2O]+ 209.073310 143.8
[M+HCOO]- 271.074251 165.6
[M+CH3COO]- 285.089901 188.3
[M+Na-2H]- 247.050716 153.4
[M]+ 226.07550142 152.8
[M]- 226.07659858 152.8
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