CID 3050734

Brn 0430825

Structural Information

Molecular Formula
C17H25NO5
SMILES
CCCCOC1=CN=C(C=C1)C(=O)OC(C)OC(=O)CC(C)C
InChI
InChI=1S/C17H25NO5/c1-5-6-9-21-14-7-8-15(18-11-14)17(20)23-13(4)22-16(19)10-12(2)3/h7-8,11-13H,5-6,9-10H2,1-4H3
InChIKey
DMXHXALERMYQFG-UHFFFAOYSA-N
Compound name
1-(3-methylbutanoyloxy)ethyl 5-butoxypyridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.17328 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.180556 177.3
[M+Na]+ 346.162498 181.6
[M-H]- 322.166004 178.7
[M+NH4]+ 341.207103 189.9
[M+K]+ 362.136438 181.3
[M+H-H2O]+ 306.170540 169.2
[M+HCOO]- 368.171481 195.5
[M+CH3COO]- 382.187131 209.6
[M+Na-2H]- 344.147946 176.1
[M]+ 323.17273142 184.3
[M]- 323.17382858 184.3
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.