CID 12652034

2-(1-chloroethyl)-1,3,5-trimethylbenzene

Structural Information

Molecular Formula
C11H15Cl
SMILES
CC1=CC(=C(C(=C1)C)C(C)Cl)C
InChI
InChI=1S/C11H15Cl/c1-7-5-8(2)11(10(4)12)9(3)6-7/h5-6,10H,1-4H3
InChIKey
TXQDZFRXFDSOIO-UHFFFAOYSA-N
Compound name
2-(1-chloroethyl)-1,3,5-trimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

182.08623 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.09351 136.5
[M+Na]+ 205.07545 146.5
[M-H]- 181.07895 140.8
[M+NH4]+ 200.12005 158.4
[M+K]+ 221.04939 142.7
[M+H-H2O]+ 165.08349 132.5
[M+HCOO]- 227.08443 154.9
[M+CH3COO]- 241.10008 185.6
[M+Na-2H]- 203.06090 140.1
[M]+ 182.08568 139.7
[M]- 182.08678 139.7
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