CID 68600828

1050477-43-4

Structural Information

Molecular Formula
C22H20N4O4
SMILES
CC1=CNC(=O)C2=C1NC(=C(C2C3=C(C=C(C=C3)C#N)OC)C(=O)OCCC#N)C
InChI
InChI=1S/C22H20N4O4/c1-12-11-25-21(27)19-18(15-6-5-14(10-24)9-16(15)29-3)17(13(2)26-20(12)19)22(28)30-8-4-7-23/h5-6,9,11,18,26H,4,8H2,1-3H3,(H,25,27)
InChIKey
YUBVPYQJGHKIIA-UHFFFAOYSA-N
Compound name
2-cyanoethyl 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

404.14847 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.15575 196.7
[M+Na]+ 427.13769 206.3
[M-H]- 403.14119 197.2
[M+NH4]+ 422.18229 201.3
[M+K]+ 443.11163 198.9
[M+H-H2O]+ 387.14573 179.1
[M+HCOO]- 449.14667 202.5
[M+CH3COO]- 463.16232 240.7
[M+Na-2H]- 425.12314 193.8
[M]+ 404.14792 189.1
[M]- 404.14902 189.1
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

patents stripe