CID 12253173

1-(chloromethyl)-4-propylbenzene

Structural Information

Molecular Formula
C10H13Cl
SMILES
CCCC1=CC=C(C=C1)CCl
InChI
InChI=1S/C10H13Cl/c1-2-3-9-4-6-10(8-11)7-5-9/h4-7H,2-3,8H2,1H3
InChIKey
OCGNQJCQAQWYOI-UHFFFAOYSA-N
Compound name
1-(chloromethyl)-4-propylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

130
Patents

168.07057 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.07785 133.9
[M+Na]+ 191.05979 142.6
[M-H]- 167.06329 137.4
[M+NH4]+ 186.10439 155.7
[M+K]+ 207.03373 138.6
[M+H-H2O]+ 151.06783 129.3
[M+HCOO]- 213.06877 153.5
[M+CH3COO]- 227.08442 179.5
[M+Na-2H]- 189.04524 140.5
[M]+ 168.07002 136.5
[M]- 168.07112 136.5
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