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
1
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]+ 344.11288 178.3
[M+Na]+ 366.09482 187.0
[M-H]- 342.09832 185.5
[M+NH4]+ 361.13942 190.0
[M+K]+ 382.06876 186.5
[M+H-H2O]+ 326.10286 171.1
[M+HCOO]- 388.10380 195.2
[M+CH3COO]- 402.11945 211.0
[M+Na-2H]- 364.08027 179.1
[M]+ 343.10505 184.7
[M]- 343.10615 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.