CID 120393

2-(chloromethyl)-2-((2-naphthyloxy)methyl)-1,3-propanediol

Structural Information

Molecular Formula
C15H17ClO3
SMILES
C1=CC=C2C=C(C=CC2=C1)OCC(CO)(CO)CCl
InChI
InChI=1S/C15H17ClO3/c16-8-15(9-17,10-18)11-19-14-6-5-12-3-1-2-4-13(12)7-14/h1-7,17-18H,8-11H2
InChIKey
PLZJMCNBPWEGNQ-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-2-(naphthalen-2-yloxymethyl)propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

13
Patents

280.0866 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.09388 162.2
[M+Na]+ 303.07582 169.6
[M-H]- 279.07932 163.6
[M+NH4]+ 298.12042 178.9
[M+K]+ 319.04976 164.0
[M+H-H2O]+ 263.08386 157.1
[M+HCOO]- 325.08480 176.2
[M+CH3COO]- 339.10045 193.1
[M+Na-2H]- 301.06127 169.2
[M]+ 280.08605 165.7
[M]- 280.08715 165.7
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