CID 16727869

663958-07-4

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
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

literature stripe

Patent stripe

patents stripe