CID 182273

Benzene, 1-butyl-4-(chloromethyl)-

Structural Information

Molecular Formula
C11H15Cl
SMILES
CCCCC1=CC=C(C=C1)CCl
InChI
InChI=1S/C11H15Cl/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-8H,2-4,9H2,1H3
InChIKey
ZFZDHCZLDOAJCA-UHFFFAOYSA-N
Compound name
1-butyl-4-(chloromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

122
Patents

182.08623 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.09351 138.6
[M+Na]+ 205.07545 147.0
[M-H]- 181.07895 141.9
[M+NH4]+ 200.12005 159.8
[M+K]+ 221.04939 142.6
[M+H-H2O]+ 165.08349 133.8
[M+HCOO]- 227.08443 157.9
[M+CH3COO]- 241.10008 182.5
[M+Na-2H]- 203.06090 144.7
[M]+ 182.08568 141.6
[M]- 182.08678 141.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe