CID 19386712

1-(1-chloroethyl)-2-ethylbenzene

Structural Information

Molecular Formula
C10H13Cl
SMILES
CCC1=CC=CC=C1C(C)Cl
InChI
InChI=1S/C10H13Cl/c1-3-9-6-4-5-7-10(9)8(2)11/h4-8H,3H2,1-2H3
InChIKey
QZPZHYIMEJHJEA-UHFFFAOYSA-N
Compound name
1-(1-chloroethyl)-2-ethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

168.07057 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.07785 133.8
[M+Na]+ 191.05979 142.3
[M-H]- 167.06329 137.4
[M+NH4]+ 186.10439 155.5
[M+K]+ 207.03373 138.7
[M+H-H2O]+ 151.06783 129.4
[M+HCOO]- 213.06877 152.5
[M+CH3COO]- 227.08442 180.3
[M+Na-2H]- 189.04524 139.2
[M]+ 168.07002 135.8
[M]- 168.07112 135.8
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