CID 24179388

762269-56-7

Structural Information

Molecular Formula
C26H18N2O2S
SMILES
C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC=C(S4)/C=C(\C#N)/C(=O)O
InChI
InChI=1S/C26H18N2O2S/c27-18-20(26(29)30)17-24-15-16-25(31-24)19-11-13-23(14-12-19)28(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-17H,(H,29,30)/b20-17+
InChIKey
KKQUCFHNVYLWDR-LVZFUZTISA-N
Compound name
(E)-2-cyano-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

422.1089 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.11618 218.9
[M+Na]+ 445.09812 226.9
[M-H]- 421.10162 228.4
[M+NH4]+ 440.14272 228.1
[M+K]+ 461.07206 217.3
[M+H-H2O]+ 405.10616 202.9
[M+HCOO]- 467.10710 232.3
[M+CH3COO]- 481.12275 225.3
[M+Na-2H]- 443.08357 214.8
[M]+ 422.10835 213.8
[M]- 422.10945 213.8
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