CID 57646567

Schembl6720220

Structural Information

Molecular Formula
C22H15N3O4
SMILES
CC1=CC2=C(C=C1)N=C(N2)/C(=C\C3=CC=C(O3)C4=CC(=C(C=C4)C(=O)O)O)/C#N
InChI
InChI=1S/C22H15N3O4/c1-12-2-6-17-18(8-12)25-21(24-17)14(11-23)9-15-4-7-20(29-15)13-3-5-16(22(27)28)19(26)10-13/h2-10,26H,1H3,(H,24,25)(H,27,28)/b14-9-
InChIKey
LWUXXKKQRJNNTG-ZROIWOOFSA-N
Compound name
4-[5-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

385.10626 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.11354 197.5
[M+Na]+ 408.09548 208.4
[M-H]- 384.09898 201.2
[M+NH4]+ 403.14008 205.7
[M+K]+ 424.06942 200.0
[M+H-H2O]+ 368.10352 182.3
[M+HCOO]- 430.10446 210.4
[M+CH3COO]- 444.12011 204.8
[M+Na-2H]- 406.08093 194.5
[M]+ 385.10571 193.6
[M]- 385.10681 193.6
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