CID 96479

1-(4-chlorobutoxy)-4-methylbenzene

Structural Information

Molecular Formula
C11H15ClO
SMILES
CC1=CC=C(C=C1)OCCCCCl
InChI
InChI=1S/C11H15ClO/c1-10-4-6-11(7-5-10)13-9-3-2-8-12/h4-7H,2-3,8-9H2,1H3
InChIKey
VWDLBAQKWPLCJR-UHFFFAOYSA-N
Compound name
1-(4-chlorobutoxy)-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

198.08115 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.08843 141.9
[M+Na]+ 221.07037 150.2
[M-H]- 197.07387 145.2
[M+NH4]+ 216.11497 162.4
[M+K]+ 237.04431 146.3
[M+H-H2O]+ 181.07841 136.9
[M+HCOO]- 243.07935 161.5
[M+CH3COO]- 257.09500 184.4
[M+Na-2H]- 219.05582 147.9
[M]+ 198.08060 146.3
[M]- 198.08170 146.3
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