CID 135511135

Schembl13754860

Structural Information

Molecular Formula
C13H17NO4
SMILES
CC(C)CCOC1=CN=C(C=C1)/C=C(/C(=O)O)\O
InChI
InChI=1S/C13H17NO4/c1-9(2)5-6-18-11-4-3-10(14-8-11)7-12(15)13(16)17/h3-4,7-9,15H,5-6H2,1-2H3,(H,16,17)/b12-7-
InChIKey
UFLAXKRQSOCBKD-GHXNOFRVSA-N
Compound name
(Z)-2-hydroxy-3-[5-(3-methylbutoxy)pyridin-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

251.11575 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.12303 157.6
[M+Na]+ 274.10497 163.0
[M-H]- 250.10847 156.8
[M+NH4]+ 269.14957 171.8
[M+K]+ 290.07891 160.7
[M+H-H2O]+ 234.11301 150.7
[M+HCOO]- 296.11395 174.8
[M+CH3COO]- 310.12960 190.5
[M+Na-2H]- 272.09042 158.4
[M]+ 251.11520 158.5
[M]- 251.11630 158.5
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.