CID 372050

Nsc646910

Structural Information

Molecular Formula
C18H20N2O4
SMILES
CC1=C(N=C(C(=C1C2=CC(=C(C(=C2)OC)OC)OC)C#N)OC)C
InChI
InChI=1S/C18H20N2O4/c1-10-11(2)20-18(24-6)13(9-19)16(10)12-7-14(21-3)17(23-5)15(8-12)22-4/h7-8H,1-6H3
InChIKey
WPBHISVYRNFNIR-UHFFFAOYSA-N
Compound name
2-methoxy-5,6-dimethyl-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.1423 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.14958 172.4
[M+Na]+ 351.13152 184.5
[M-H]- 327.13502 177.6
[M+NH4]+ 346.17612 184.5
[M+K]+ 367.10546 181.3
[M+H-H2O]+ 311.13956 157.6
[M+HCOO]- 373.14050 191.1
[M+CH3COO]- 387.15615 223.2
[M+Na-2H]- 349.11697 173.4
[M]+ 328.14175 175.4
[M]- 328.14285 175.4
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.