CID 495361

Nsc651326

Structural Information

Molecular Formula
C19H27ClN2O4
SMILES
CC1(OC(CC(O1)(CC=C)C#N)CC2(CC(OC(O2)(C)C)CCl)C#N)C
InChI
InChI=1S/C19H27ClN2O4/c1-6-7-18(12-21)8-14(23-16(2,3)25-18)9-19(13-22)10-15(11-20)24-17(4,5)26-19/h6,14-15H,1,7-11H2,2-5H3
InChIKey
JLPYLHCZOCLFRU-UHFFFAOYSA-N
Compound name
6-[[6-(chloromethyl)-4-cyano-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-4-prop-2-enyl-1,3-dioxane-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.16592 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.17320 165.5
[M+Na]+ 405.15514 177.8
[M-H]- 381.15864 172.3
[M+NH4]+ 400.19974 176.5
[M+K]+ 421.12908 172.0
[M+H-H2O]+ 365.16318 153.1
[M+HCOO]- 427.16412 168.9
[M+CH3COO]- 441.17977 237.0
[M+Na-2H]- 403.14059 170.2
[M]+ 382.16537 162.0
[M]- 382.16647 162.0
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

No patent data available for this compound.