CID 101592397

Ns00117094

Structural Information

Molecular Formula
C18H17NO6
SMILES
CCOC(=O)C1=C(C(=C(N=C1C)C)C(=O)O)C2=C3C(=CC=C2)OCO3
InChI
InChI=1S/C18H17NO6/c1-4-23-18(22)14-10(3)19-9(2)13(17(20)21)15(14)11-6-5-7-12-16(11)25-8-24-12/h5-7H,4,8H2,1-3H3,(H,20,21)
InChIKey
VJQFAXXCTZFDFM-UHFFFAOYSA-N
Compound name
4-(1,3-benzodioxol-4-yl)-5-ethoxycarbonyl-2,6-dimethylpyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

343.1056 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.112876 178.3
[M+Na]+ 366.094818 187.0
[M-H]- 342.098324 185.5
[M+NH4]+ 361.139423 190.0
[M+K]+ 382.068758 186.5
[M+H-H2O]+ 326.102860 171.1
[M+HCOO]- 388.103801 195.2
[M+CH3COO]- 402.119451 211.0
[M+Na-2H]- 364.080266 179.1
[M]+ 343.10505142 184.7
[M]- 343.10614858 184.7
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

No patent data available for this compound.