CID 746664

C.i. direct violet 3

Structural Information

Molecular Formula
C16H15N3S
SMILES
CCC1=CC=CC=C1NC2=NC(=CS2)C3=CC=CC=N3
InChI
InChI=1S/C16H15N3S/c1-2-12-7-3-4-8-13(12)18-16-19-15(11-20-16)14-9-5-6-10-17-14/h3-11H,2H2,1H3,(H,18,19)
InChIKey
RPRRBCWJGDNBAO-UHFFFAOYSA-N
Compound name
N-(2-ethylphenyl)-4-pyridin-2-yl-1,3-thiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

281.09866 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.105936 162.4
[M+Na]+ 304.087878 171.6
[M-H]- 280.091384 170.3
[M+NH4]+ 299.132483 177.8
[M+K]+ 320.061818 165.3
[M+H-H2O]+ 264.095920 153.5
[M+HCOO]- 326.096861 182.0
[M+CH3COO]- 340.112511 174.5
[M+Na-2H]- 302.073326 165.4
[M]+ 281.09811142 164.0
[M]- 281.09920858 164.0
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