CID 14385712

1-(butan-2-yl)-2-(chloromethyl)benzene

Structural Information

Molecular Formula
C11H15Cl
SMILES
CCC(C)C1=CC=CC=C1CCl
InChI
InChI=1S/C11H15Cl/c1-3-9(2)11-7-5-4-6-10(11)8-12/h4-7,9H,3,8H2,1-2H3
InChIKey
OHYZRAIGKHBACU-UHFFFAOYSA-N
Compound name
1-butan-2-yl-2-(chloromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

182.08623 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.09351 138.6
[M+Na]+ 205.07545 146.7
[M-H]- 181.07895 142.0
[M+NH4]+ 200.12005 159.8
[M+K]+ 221.04939 142.7
[M+H-H2O]+ 165.08349 133.9
[M+HCOO]- 227.08443 156.9
[M+CH3COO]- 241.10008 183.3
[M+Na-2H]- 203.06090 143.5
[M]+ 182.08568 141.0
[M]- 182.08678 141.0
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

No patent data available for this compound.