CID 34132

Mephenesin nicotinate

Structural Information

Molecular Formula
C16H17NO4
SMILES
CC1=CC=CC=C1OCC(COC(=O)C2=CN=CC=C2)O
InChI
InChI=1S/C16H17NO4/c1-12-5-2-3-7-15(12)20-10-14(18)11-21-16(19)13-6-4-8-17-9-13/h2-9,14,18H,10-11H2,1H3
InChIKey
KCCUXQNIEYYDAM-UHFFFAOYSA-N
Compound name
[2-hydroxy-3-(2-methylphenoxy)propyl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.11575 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.12303 165.7
[M+Na]+ 310.10497 171.3
[M-H]- 286.10847 169.3
[M+NH4]+ 305.14957 178.6
[M+K]+ 326.07891 168.6
[M+H-H2O]+ 270.11301 156.9
[M+HCOO]- 332.11395 185.6
[M+CH3COO]- 346.12960 197.7
[M+Na-2H]- 308.09042 169.2
[M]+ 287.11520 168.1
[M]- 287.11630 168.1
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

patents stripe