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 219.6
[M+Na]+ 466.99130 225.7
[M-H]- 442.99480 225.2
[M+NH4]+ 462.03590 225.8
[M+K]+ 482.96524 210.2
[M+H-H2O]+ 426.99934 211.7
[M+HCOO]- 489.00028 224.3
[M+CH3COO]- 503.01593 222.6
[M+Na-2H]- 464.97675 220.2
[M]+ 444.00153 211.3
[M]- 444.00263 211.3
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.