CID 11529834

(4-chlorophenyl)-(2,2,8-trimethyl-4h-[1,3]dioxino[4,5-c]pyridin-5-yl)methanol

Structural Information

Molecular Formula
C17H18ClNO3
SMILES
CC1=NC=C(C2=C1OC(OC2)(C)C)C(C3=CC=C(C=C3)Cl)O
InChI
InChI=1S/C17H18ClNO3/c1-10-16-14(9-21-17(2,3)22-16)13(8-19-10)15(20)11-4-6-12(18)7-5-11/h4-8,15,20H,9H2,1-3H3
InChIKey
SVZOJRDBMRXDLL-UHFFFAOYSA-N
Compound name
(4-chlorophenyl)-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

319.09753 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.10481 172.9
[M+Na]+ 342.08675 182.4
[M-H]- 318.09025 179.4
[M+NH4]+ 337.13135 186.8
[M+K]+ 358.06069 179.7
[M+H-H2O]+ 302.09479 165.5
[M+HCOO]- 364.09573 183.5
[M+CH3COO]- 378.11138 184.1
[M+Na-2H]- 340.07220 177.9
[M]+ 319.09698 176.7
[M]- 319.09808 176.7
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