CID 135484888

Nsc658340

Structural Information

Molecular Formula
C21H18N6O3S2
SMILES
CCN\1C(=C(S/C1=N\NC2=NC(=CS2)C3=CC=C(C=C3)[N+](=O)[O-])C=NC4=CC=CC=C4)O
InChI
InChI=1S/C21H18N6O3S2/c1-2-26-19(28)18(12-22-15-6-4-3-5-7-15)32-21(26)25-24-20-23-17(13-31-20)14-8-10-16(11-9-14)27(29)30/h3-13,28H,2H2,1H3,(H,23,24)/b22-12?,25-21-
InChIKey
BCDFLFPWSZIHAK-HESIOOGYSA-N
Compound name
(2Z)-3-ethyl-2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-5-(phenyliminomethyl)-1,3-thiazol-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.0882 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.09548 204.1
[M+Na]+ 489.07742 211.4
[M-H]- 465.08092 217.0
[M+NH4]+ 484.12202 212.8
[M+K]+ 505.05136 199.5
[M+H-H2O]+ 449.08546 198.7
[M+HCOO]- 511.08640 224.3
[M+CH3COO]- 525.10205 230.5
[M+Na-2H]- 487.06287 207.9
[M]+ 466.08765 206.6
[M]- 466.08875 206.6
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

No patent data available for this compound.