CID 16727905

Schembl2436980

Structural Information

Molecular Formula
C13H11N3OS
SMILES
C1CC2=CC=CC=C2C1NC3=C(C(=O)NS3)C#N
InChI
InChI=1S/C13H11N3OS/c14-7-10-12(17)16-18-13(10)15-11-6-5-8-3-1-2-4-9(8)11/h1-4,11,15H,5-6H2,(H,16,17)
InChIKey
DKZHBMKJLIYFOH-UHFFFAOYSA-N
Compound name
5-(2,3-dihydro-1H-inden-1-ylamino)-3-oxo-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

257.0623 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.06958 164.7
[M+Na]+ 280.05152 177.0
[M-H]- 256.05502 169.6
[M+NH4]+ 275.09612 182.8
[M+K]+ 296.02546 169.6
[M+H-H2O]+ 240.05956 152.0
[M+HCOO]- 302.06050 179.5
[M+CH3COO]- 316.07615 175.4
[M+Na-2H]- 278.03697 164.8
[M]+ 257.06175 160.0
[M]- 257.06285 160.0
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