CID 16727908

Schembl5941105

Structural Information

Molecular Formula
C17H13N3OS
SMILES
C1=CC=C(C=C1)CC2=CC=C(C=C2)NC3=C(C(=O)NS3)C#N
InChI
InChI=1S/C17H13N3OS/c18-11-15-16(21)20-22-17(15)19-14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9,19H,10H2,(H,20,21)
InChIKey
MNORBYQAUKXTMW-UHFFFAOYSA-N
Compound name
5-(4-benzylanilino)-3-oxo-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

307.07794 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.08522 179.4
[M+Na]+ 330.06716 190.7
[M-H]- 306.07066 185.4
[M+NH4]+ 325.11176 192.5
[M+K]+ 346.04110 182.0
[M+H-H2O]+ 290.07520 164.6
[M+HCOO]- 352.07614 194.6
[M+CH3COO]- 366.09179 188.7
[M+Na-2H]- 328.05261 179.7
[M]+ 307.07739 174.4
[M]- 307.07849 174.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.