CID 3741742

4-chloro-2-[(2-hydroxypropyl)amino]-1,3-thiazole-5-carbonitrile

Structural Information

Molecular Formula
C7H8ClN3OS
SMILES
CC(CNC1=NC(=C(S1)C#N)Cl)O
InChI
InChI=1S/C7H8ClN3OS/c1-4(12)3-10-7-11-6(8)5(2-9)13-7/h4,12H,3H2,1H3,(H,10,11)
InChIKey
OVNZZRDNCUSTQX-UHFFFAOYSA-N
Compound name
4-chloro-2-(2-hydroxypropylamino)-1,3-thiazole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

217.00766 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.014936 147.9
[M+Na]+ 239.996878 158.9
[M-H]- 216.000384 149.7
[M+NH4]+ 235.041483 165.7
[M+K]+ 255.970818 155.1
[M+H-H2O]+ 200.004920 136.1
[M+HCOO]- 262.005861 158.4
[M+CH3COO]- 276.021511 196.1
[M+Na-2H]- 237.982326 148.3
[M]+ 217.00711142 145.7
[M]- 217.00820858 145.7
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.