CID 7064093

874787-47-0

Structural Information

Molecular Formula
C13H13N3OS
SMILES
CC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)N
InChI
InChI=1S/C13H13N3OS/c1-8(17)16-5-4-10-6-9(2-3-12(10)16)11-7-18-13(14)15-11/h2-3,6-7H,4-5H2,1H3,(H2,14,15)
InChIKey
HEUCTJHQQBATLJ-UHFFFAOYSA-N
Compound name
1-[5-(2-amino-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

259.07794 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.085216 158.2
[M+Na]+ 282.067158 168.2
[M-H]- 258.070664 164.2
[M+NH4]+ 277.111763 177.7
[M+K]+ 298.041098 164.0
[M+H-H2O]+ 242.075200 151.8
[M+HCOO]- 304.076141 175.4
[M+CH3COO]- 318.091791 170.8
[M+Na-2H]- 280.052606 157.1
[M]+ 259.07739142 159.5
[M]- 259.07848858 159.5
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.