CID 19386665

4-(1-chloroethyl)-1,2-dimethylbenzene

Structural Information

Molecular Formula
C10H13Cl
SMILES
CC1=C(C=C(C=C1)C(C)Cl)C
InChI
InChI=1S/C10H13Cl/c1-7-4-5-10(9(3)11)6-8(7)2/h4-6,9H,1-3H3
InChIKey
MDKHOLUSBWKBSR-UHFFFAOYSA-N
Compound name
4-(1-chloroethyl)-1,2-dimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

168.07057 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.07785 132.8
[M+Na]+ 191.05979 142.3
[M-H]- 167.06329 136.9
[M+NH4]+ 186.10439 154.9
[M+K]+ 207.03373 138.7
[M+H-H2O]+ 151.06783 128.7
[M+HCOO]- 213.06877 151.5
[M+CH3COO]- 227.08442 181.4
[M+Na-2H]- 189.04524 137.6
[M]+ 168.07002 135.2
[M]- 168.07112 135.2
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