CID 16791748

954260-58-3

Structural Information

Molecular Formula
C14H14N2OS
SMILES
C1CC2=CC=CC=C2C3=C(C1)SC(=C3C(=O)N)N
InChI
InChI=1S/C14H14N2OS/c15-13(17)12-11-9-6-2-1-4-8(9)5-3-7-10(11)18-14(12)16/h1-2,4,6H,3,5,7,16H2,(H2,15,17)
InChIKey
BTQFGPINIMTFIE-UHFFFAOYSA-N
Compound name
4-amino-5-thiatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.08267 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.08995 155.1
[M+Na]+ 281.07189 163.5
[M+NH4]+ 276.11649 163.7
[M+K]+ 297.04583 158.8
[M-H]- 257.07539 158.4
[M+Na-2H]- 279.05734 159.0
[M]+ 258.08212 157.5
[M]- 258.08322 157.5
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.