CID 15956103

Chembl425036

Structural Information

Molecular Formula
C15H11N3OS2
SMILES
C1=CSC(=C1)COC2=C(C=CC(=C2)NC3=NC=CS3)C#N
InChI
InChI=1S/C15H11N3OS2/c16-9-11-3-4-12(18-15-17-5-7-21-15)8-14(11)19-10-13-2-1-6-20-13/h1-8H,10H2,(H,17,18)
InChIKey
WFEXGYYHDLDAPW-UHFFFAOYSA-N
Compound name
4-(1,3-thiazol-2-ylamino)-2-(thiophen-2-ylmethoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

313.03436 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.04164 180.6
[M+Na]+ 336.02358 194.1
[M-H]- 312.02708 189.0
[M+NH4]+ 331.06818 196.6
[M+K]+ 351.99752 187.1
[M+H-H2O]+ 296.03162 167.0
[M+HCOO]- 358.03256 195.0
[M+CH3COO]- 372.04821 191.3
[M+Na-2H]- 334.00903 179.8
[M]+ 313.03381 180.6
[M]- 313.03491 180.6
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