CID 135521371

Nsc652027

Structural Information

Molecular Formula
C21H16N6O2S
SMILES
COC1=CC=C(C=C1)/C=N/N/C(=C\2/C(=N)N(C(=C(C#N)C#N)S2)C3=CC=CC=C3)/O
InChI
InChI=1S/C21H16N6O2S/c1-29-17-9-7-14(8-10-17)13-25-26-20(28)18-19(24)27(16-5-3-2-4-6-16)21(30-18)15(11-22)12-23/h2-10,13,24,26,28H,1H3/b20-18+,24-19?,25-13+
InChIKey
NSIVGMRMZBNHRP-PYAOAURESA-N
Compound name
2-[(5E)-5-[hydroxy-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]methylidene]-4-imino-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.10553 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.11281 217.6
[M+Na]+ 439.09475 226.0
[M-H]- 415.09825 222.0
[M+NH4]+ 434.13935 223.3
[M+K]+ 455.06869 218.9
[M+H-H2O]+ 399.10279 199.1
[M+HCOO]- 461.10373 225.8
[M+CH3COO]- 475.11938 244.1
[M+Na-2H]- 437.08020 212.8
[M]+ 416.10498 208.4
[M]- 416.10608 208.4
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.