CID 14171391

3-hydroxy-5-[(4-methylphenyl)amino]-1,2-thiazole-4-carbonitrile

Structural Information

Molecular Formula
C11H9N3OS
SMILES
CC1=CC=C(C=C1)NC2=C(C(=O)NS2)C#N
InChI
InChI=1S/C11H9N3OS/c1-7-2-4-8(5-3-7)13-11-9(6-12)10(15)14-16-11/h2-5,13H,1H3,(H,14,15)
InChIKey
UUSSJTAALVYGJO-UHFFFAOYSA-N
Compound name
5-(4-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

231.04663 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.053906 156.4
[M+Na]+ 254.035848 168.3
[M-H]- 230.039354 160.7
[M+NH4]+ 249.080453 172.9
[M+K]+ 270.009788 162.6
[M+H-H2O]+ 214.043890 143.0
[M+HCOO]- 276.044831 172.2
[M+CH3COO]- 290.060481 167.5
[M+Na-2H]- 252.021296 157.6
[M]+ 231.04608142 152.0
[M]- 231.04717858 152.0
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