CID 97974

4-(3-chloro-1-(1-methylethoxy)propyl)toluene

Structural Information

Molecular Formula
C13H19ClO
SMILES
CC1=CC=C(C=C1)C(CCCl)OC(C)C
InChI
InChI=1S/C13H19ClO/c1-10(2)15-13(8-9-14)12-6-4-11(3)5-7-12/h4-7,10,13H,8-9H2,1-3H3
InChIKey
DZTPRCOFHITSFQ-UHFFFAOYSA-N
Compound name
1-(3-chloro-1-propan-2-yloxypropyl)-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

226.11244 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.11972 151.2
[M+Na]+ 249.10166 158.2
[M-H]- 225.10516 154.4
[M+NH4]+ 244.14626 170.5
[M+K]+ 265.07560 154.7
[M+H-H2O]+ 209.10970 146.0
[M+HCOO]- 271.11064 168.2
[M+CH3COO]- 285.12629 192.1
[M+Na-2H]- 247.08711 153.7
[M]+ 226.11189 155.2
[M]- 226.11299 155.2
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