CID 15956107

Chembl201715

Structural Information

Molecular Formula
C14H10N4OS2
SMILES
C1=CC(=C(C=C1NC2=NC=CS2)OCC3=NC=CS3)C#N
InChI
InChI=1S/C14H10N4OS2/c15-8-10-1-2-11(18-14-17-4-6-21-14)7-12(10)19-9-13-16-3-5-20-13/h1-7H,9H2,(H,17,18)
InChIKey
BUQMWQHUCXLLSS-UHFFFAOYSA-N
Compound name
4-(1,3-thiazol-2-ylamino)-2-(1,3-thiazol-2-ylmethoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

314.0296 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.03688 176.9
[M+Na]+ 337.01882 190.4
[M-H]- 313.02232 183.9
[M+NH4]+ 332.06342 191.5
[M+K]+ 352.99276 183.9
[M+H-H2O]+ 297.02686 162.6
[M+HCOO]- 359.02780 190.3
[M+CH3COO]- 373.04345 187.3
[M+Na-2H]- 335.00427 176.4
[M]+ 314.02905 176.8
[M]- 314.03015 176.8
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