CID 135626207

[(z,2s)-4-(1h-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-methoxynaphthalene-1-carboxylate

Structural Information

Molecular Formula
C24H19N3O4
SMILES
C[C@@H](/C(=C(\C#N)/C1=NC2=CC=CC=C2N1)/O)OC(=O)C3=CC=C(C4=CC=CC=C43)OC
InChI
InChI=1S/C24H19N3O4/c1-14(22(28)18(13-25)23-26-19-9-5-6-10-20(19)27-23)31-24(29)17-11-12-21(30-2)16-8-4-3-7-15(16)17/h3-12,14,28H,1-2H3,(H,26,27)/b22-18-/t14-/m0/s1
InChIKey
VJCKCCWBPPCOKF-RJHYDAJSSA-N
Compound name
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-methoxynaphthalene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

413.13754 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.14482 206.0
[M+Na]+ 436.12676 214.3
[M-H]- 412.13026 207.0
[M+NH4]+ 431.17136 213.6
[M+K]+ 452.10070 205.4
[M+H-H2O]+ 396.13480 190.0
[M+HCOO]- 458.13574 216.3
[M+CH3COO]- 472.15139 211.5
[M+Na-2H]- 434.11221 204.5
[M]+ 413.13699 202.0
[M]- 413.13809 202.0
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.