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]+ 232.05391 156.4
[M+Na]+ 254.03585 168.3
[M-H]- 230.03935 160.7
[M+NH4]+ 249.08045 172.9
[M+K]+ 270.00979 162.6
[M+H-H2O]+ 214.04389 143.0
[M+HCOO]- 276.04483 172.2
[M+CH3COO]- 290.06048 167.5
[M+Na-2H]- 252.02130 157.6
[M]+ 231.04608 152.0
[M]- 231.04718 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