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]+ 183.093506 136.5
[M+Na]+ 205.075448 146.5
[M-H]- 181.078954 140.8
[M+NH4]+ 200.120053 158.4
[M+K]+ 221.049388 142.7
[M+H-H2O]+ 165.083490 132.5
[M+HCOO]- 227.084431 154.9
[M+CH3COO]- 241.100081 185.6
[M+Na-2H]- 203.060896 140.1
[M]+ 182.08568142 139.7
[M]- 182.08677858 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