CID 15956105

Chembl201688

Structural Information

Molecular Formula
C15H11N3OS2
SMILES
C1=CC(=C(C=C1NC2=NC=CS2)OCC3=CSC=C3)C#N
InChI
InChI=1S/C15H11N3OS2/c16-8-12-1-2-13(18-15-17-4-6-21-15)7-14(12)19-9-11-3-5-20-10-11/h1-7,10H,9H2,(H,17,18)
InChIKey
MVTGWWPBLKRNRF-UHFFFAOYSA-N
Compound name
4-(1,3-thiazol-2-ylamino)-2-(thiophen-3-ylmethoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
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

No patent data available for this compound.