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]+ 324.18056 177.3
[M+Na]+ 346.16250 181.6
[M-H]- 322.16600 178.7
[M+NH4]+ 341.20710 189.9
[M+K]+ 362.13644 181.3
[M+H-H2O]+ 306.17054 169.2
[M+HCOO]- 368.17148 195.5
[M+CH3COO]- 382.18713 209.6
[M+Na-2H]- 344.14795 176.1
[M]+ 323.17273 184.3
[M]- 323.17383 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.