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]+ 260.08522 158.2
[M+Na]+ 282.06716 168.2
[M-H]- 258.07066 164.2
[M+NH4]+ 277.11176 177.7
[M+K]+ 298.04110 164.0
[M+H-H2O]+ 242.07520 151.8
[M+HCOO]- 304.07614 175.4
[M+CH3COO]- 318.09179 170.8
[M+Na-2H]- 280.05261 157.1
[M]+ 259.07739 159.5
[M]- 259.07849 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.