CID 3428539

1-chloro-3-(p-tolyl)-2-propanol

Structural Information

Molecular Formula
C10H13ClO
SMILES
CC1=CC=C(C=C1)CC(CCl)O
InChI
InChI=1S/C10H13ClO/c1-8-2-4-9(5-3-8)6-10(12)7-11/h2-5,10,12H,6-7H2,1H3
InChIKey
BGUXQHQYTCAHPJ-UHFFFAOYSA-N
Compound name
1-chloro-3-(4-methylphenyl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

184.06549 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.07277 137.7
[M+Na]+ 207.05471 145.8
[M-H]- 183.05821 140.0
[M+NH4]+ 202.09931 158.1
[M+K]+ 223.02865 141.7
[M+H-H2O]+ 167.06275 133.4
[M+HCOO]- 229.06369 155.2
[M+CH3COO]- 243.07934 179.6
[M+Na-2H]- 205.04016 142.6
[M]+ 184.06494 139.3
[M]- 184.06604 139.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe