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
2
Annotation Hits

0
References

13
Patents

226.11244 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.119716 151.2
[M+Na]+ 249.101658 158.2
[M-H]- 225.105164 154.4
[M+NH4]+ 244.146263 170.5
[M+K]+ 265.075598 154.7
[M+H-H2O]+ 209.109700 146.0
[M+HCOO]- 271.110641 168.2
[M+CH3COO]- 285.126291 192.1
[M+Na-2H]- 247.087106 153.7
[M]+ 226.11189142 155.2
[M]- 226.11298858 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