CID 9571534

Nsc681077

Structural Information

Molecular Formula
C18H16N6O2S2
SMILES
C=CCN1/C(=N/N=O)/SC=C1C2=CC=C(C=C2)C3=CS/C(=N\N=O)/N3CC=C
InChI
InChI=1S/C18H16N6O2S2/c1-3-9-23-15(11-27-17(23)19-21-25)13-5-7-14(8-6-13)16-12-28-18(20-22-26)24(16)10-4-2/h3-8,11-12H,1-2,9-10H2/b19-17-,20-18-
InChIKey
SLADPVDBQVKRBD-CLFAGFIQSA-N
Compound name
(NZ)-N-[4-[4-[(2Z)-2-(oxohydrazinylidene)-3-prop-2-enyl-1,3-thiazol-4-yl]phenyl]-3-prop-2-enyl-1,3-thiazol-2-ylidene]nitrous amide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.0776 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.08488 198.5
[M+Na]+ 435.06682 210.6
[M-H]- 411.07032 212.7
[M+NH4]+ 430.11142 212.8
[M+K]+ 451.04076 203.5
[M+H-H2O]+ 395.07486 188.8
[M+HCOO]- 457.07580 223.7
[M+CH3COO]- 471.09145 235.8
[M+Na-2H]- 433.05227 198.9
[M]+ 412.07705 208.4
[M]- 412.07815 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.