CID 5905388

Nsc659533

Structural Information

Molecular Formula
C23H18N4O3S2
SMILES
CC\1=NN(C(=O)/C1=C\N2C(=O)/C(=C/C3=CC=C(C=C3)NC(=O)C)/SC2=S)C4=CC=CC=C4
InChI
InChI=1S/C23H18N4O3S2/c1-14-19(21(29)27(25-14)18-6-4-3-5-7-18)13-26-22(30)20(32-23(26)31)12-16-8-10-17(11-9-16)24-15(2)28/h3-13H,1-2H3,(H,24,28)/b19-13-,20-12-
InChIKey
RBHDHIQNMIFHAX-HDPAKFCDSA-N
Compound name
N-[4-[(Z)-[3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.08203 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.08931 212.0
[M+Na]+ 485.07125 221.4
[M-H]- 461.07475 222.0
[M+NH4]+ 480.11585 221.0
[M+K]+ 501.04519 212.4
[M+H-H2O]+ 445.07929 204.5
[M+HCOO]- 507.08023 221.4
[M+CH3COO]- 521.09588 220.1
[M+Na-2H]- 483.05670 203.5
[M]+ 462.08148 213.4
[M]- 462.08258 213.4
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.