CID 1930822

332110-25-5

Structural Information

Molecular Formula
C18H12N4O4S3
SMILES
C1=CC(=CC=C1CSC2=C(C(=NS2)SCC3=CC=C(C=C3)[N+](=O)[O-])C#N)[N+](=O)[O-]
InChI
InChI=1S/C18H12N4O4S3/c19-9-16-17(27-10-12-1-5-14(6-2-12)21(23)24)20-29-18(16)28-11-13-3-7-15(8-4-13)22(25)26/h1-8H,10-11H2
InChIKey
MORIEZVIIBHGJZ-UHFFFAOYSA-N
Compound name
3,5-bis[(4-nitrophenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.00208 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.00936 177.0
[M+Na]+ 466.99130 188.6
[M+NH4]+ 462.03590 181.0
[M+K]+ 482.96524 180.9
[M-H]- 442.99480 177.0
[M+Na-2H]- 464.97675 181.9
[M]+ 444.00153 178.8
[M]- 444.00263 178.8
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.