CID 94300

1-chloro-3-phenoxypropan-2-ol

Structural Information

Molecular Formula
C9H11ClO2
SMILES
C1=CC=C(C=C1)OCC(CCl)O
InChI
InChI=1S/C9H11ClO2/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,11H,6-7H2
InChIKey
HCTDRZMGZRHFJV-UHFFFAOYSA-N
Compound name
1-chloro-3-phenoxypropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

140
Patents

186.04475 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.05203 136.6
[M+Na]+ 209.03397 144.1
[M-H]- 185.03747 138.6
[M+NH4]+ 204.07857 156.5
[M+K]+ 225.00791 140.7
[M+H-H2O]+ 169.04201 132.0
[M+HCOO]- 231.04295 154.6
[M+CH3COO]- 245.05860 177.4
[M+Na-2H]- 207.01942 142.7
[M]+ 186.04420 138.9
[M]- 186.04530 138.9
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