CID 97994

1-(3-chloro-1-methoxypropyl)-4-methylbenzene

Structural Information

Molecular Formula
C11H15ClO
SMILES
CC1=CC=C(C=C1)C(CCCl)OC
InChI
InChI=1S/C11H15ClO/c1-9-3-5-10(6-4-9)11(13-2)7-8-12/h3-6,11H,7-8H2,1-2H3
InChIKey
BRGBFUVDFKKJQK-UHFFFAOYSA-N
Compound name
1-(3-chloro-1-methoxypropyl)-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

198.08115 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.08843 141.9
[M+Na]+ 221.07037 150.0
[M-H]- 197.07387 145.4
[M+NH4]+ 216.11497 162.4
[M+K]+ 237.04431 146.5
[M+H-H2O]+ 181.07841 137.0
[M+HCOO]- 243.07935 160.5
[M+CH3COO]- 257.09500 185.2
[M+Na-2H]- 219.05582 146.7
[M]+ 198.08060 145.7
[M]- 198.08170 145.7
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