CID 87878466

1-(4-tert-butylphenyl)-3-chloropropan-2-one

Structural Information

Molecular Formula
C13H17ClO
SMILES
CC(C)(C)C1=CC=C(C=C1)CC(=O)CCl
InChI
InChI=1S/C13H17ClO/c1-13(2,3)11-6-4-10(5-7-11)8-12(15)9-14/h4-7H,8-9H2,1-3H3
InChIKey
SSOIZPBINWYPGB-UHFFFAOYSA-N
Compound name
1-(4-tert-butylphenyl)-3-chloropropan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

224.09679 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.10407 149.7
[M+Na]+ 247.08601 157.8
[M-H]- 223.08951 153.3
[M+NH4]+ 242.13061 169.3
[M+K]+ 263.05995 153.7
[M+H-H2O]+ 207.09405 145.1
[M+HCOO]- 269.09499 166.3
[M+CH3COO]- 283.11064 190.0
[M+Na-2H]- 245.07146 154.2
[M]+ 224.09624 153.1
[M]- 224.09734 153.1
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