CID 16727887

Schembl5941057

Structural Information

Molecular Formula
C11H6N4OS
SMILES
C1=CC(=CC(=C1)NC2=C(C(=O)NS2)C#N)C#N
InChI
InChI=1S/C11H6N4OS/c12-5-7-2-1-3-8(4-7)14-11-9(6-13)10(16)15-17-11/h1-4,14H,(H,15,16)
InChIKey
QSLQCIVUWRESDS-UHFFFAOYSA-N
Compound name
5-(3-cyanoanilino)-3-oxo-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

242.02623 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.03351 172.1
[M+Na]+ 265.01545 183.3
[M-H]- 241.01895 175.8
[M+NH4]+ 260.06005 183.5
[M+K]+ 280.98939 178.2
[M+H-H2O]+ 225.02349 155.8
[M+HCOO]- 287.02443 181.2
[M+CH3COO]- 301.04008 178.8
[M+Na-2H]- 263.00090 171.0
[M]+ 242.02568 164.1
[M]- 242.02678 164.1
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

patents stripe