CID 135406536

Nsc652028

Structural Information

Molecular Formula
C23H21N5O4S
SMILES
CCOC(=O)/C(=C\1/N(C(=N)/C(=C(/N/N=C/C2=CC=C(C=C2)OC)\O)/S1)C3=CC=CC=C3)/C#N
InChI
InChI=1S/C23H21N5O4S/c1-3-32-23(30)18(13-24)22-28(16-7-5-4-6-8-16)20(25)19(33-22)21(29)27-26-14-15-9-11-17(31-2)12-10-15/h4-12,14,25,27,29H,3H2,1-2H3/b21-19+,22-18-,25-20?,26-14+
InChIKey
KPMGYHRSPUYDFJ-SPWGRTFVSA-N
Compound name
ethyl (2Z)-2-cyano-2-[(5E)-5-[hydroxy-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]methylidene]-4-imino-3-phenyl-1,3-thiazolidin-2-ylidene]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.13144 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.13872 223.5
[M+Na]+ 486.12066 230.1
[M-H]- 462.12416 229.6
[M+NH4]+ 481.16526 229.8
[M+K]+ 502.09460 223.5
[M+H-H2O]+ 446.12870 206.7
[M+HCOO]- 508.12964 237.6
[M+CH3COO]- 522.14529 243.3
[M+Na-2H]- 484.10611 219.4
[M]+ 463.13089 219.7
[M]- 463.13199 219.7
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.