CID 7064013

1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]pyrrolidin-2-one

Structural Information

Molecular Formula
C13H13N3OS
SMILES
C1CC(=O)N(C1)C2=CC=C(C=C2)C3=CSC(=N3)N
InChI
InChI=1S/C13H13N3OS/c14-13-15-11(8-18-13)9-3-5-10(6-4-9)16-7-1-2-12(16)17/h3-6,8H,1-2,7H2,(H2,14,15)
InChIKey
OFSONEPCPBZQRA-UHFFFAOYSA-N
Compound name
1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
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 157.3
[M+Na]+ 282.067158 166.6
[M-H]- 258.070664 165.3
[M+NH4]+ 277.111763 175.3
[M+K]+ 298.041098 162.0
[M+H-H2O]+ 242.075200 149.8
[M+HCOO]- 304.076141 175.7
[M+CH3COO]- 318.091791 169.8
[M+Na-2H]- 280.052606 155.5
[M]+ 259.07739142 156.4
[M]- 259.07848858 156.4
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.