CID 96477

1-(4-chlorobutoxy)-2-methylbenzene

Structural Information

Molecular Formula
C11H15ClO
SMILES
CC1=CC=CC=C1OCCCCCl
InChI
InChI=1S/C11H15ClO/c1-10-6-2-3-7-11(10)13-9-5-4-8-12/h2-3,6-7H,4-5,8-9H2,1H3
InChIKey
GADHSOUSWKQCEU-UHFFFAOYSA-N
Compound name
1-(4-chlorobutoxy)-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

198.08115 Da
Monoisotopic Mass

4.0
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

literature stripe

Patent stripe

patents stripe