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]+ 260.08522 157.3
[M+Na]+ 282.06716 166.6
[M-H]- 258.07066 165.3
[M+NH4]+ 277.11176 175.3
[M+K]+ 298.04110 162.0
[M+H-H2O]+ 242.07520 149.8
[M+HCOO]- 304.07614 175.7
[M+CH3COO]- 318.09179 169.8
[M+Na-2H]- 280.05261 155.5
[M]+ 259.07739 156.4
[M]- 259.07849 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.