CID 3006546

3-mercapto-5-phenylisothiazole-4-carbonitrile

Structural Information

Molecular Formula
C10H6N2S2
SMILES
C1=CC=C(C=C1)C2=C(C(=S)NS2)C#N
InChI
InChI=1S/C10H6N2S2/c11-6-8-9(14-12-10(8)13)7-4-2-1-3-5-7/h1-5H,(H,12,13)
InChIKey
VLFMTEJHKDUCGL-UHFFFAOYSA-N
Compound name
5-phenyl-3-sulfanylidene-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

217.99724 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.00452 154.4
[M+Na]+ 240.98646 167.9
[M-H]- 216.98996 159.3
[M+NH4]+ 236.03106 172.2
[M+K]+ 256.96040 161.1
[M+H-H2O]+ 200.99450 142.2
[M+HCOO]- 262.99544 164.6
[M+CH3COO]- 277.01109 165.8
[M+Na-2H]- 238.97191 154.1
[M]+ 217.99669 150.1
[M]- 217.99779 150.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.