CID 14459587

7-(2-amino-1,3-thiazol-4-yl)-2,3,4,5-tetrahydro-1h-1-benzazepin-2-one

Structural Information

Molecular Formula
C13H13N3OS
SMILES
C1CC2=C(C=CC(=C2)C3=CSC(=N3)N)NC(=O)C1
InChI
InChI=1S/C13H13N3OS/c14-13-16-11(7-18-13)9-4-5-10-8(6-9)2-1-3-12(17)15-10/h4-7H,1-3H2,(H2,14,16)(H,15,17)
InChIKey
QXOUAQYJNTXFCQ-UHFFFAOYSA-N
Compound name
7-(2-amino-1,3-thiazol-4-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

259.07794 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.085216 159.0
[M+Na]+ 282.067158 165.9
[M-H]- 258.070664 163.8
[M+NH4]+ 277.111763 174.4
[M+K]+ 298.041098 164.6
[M+H-H2O]+ 242.075200 151.6
[M+HCOO]- 304.076141 172.8
[M+CH3COO]- 318.091791 169.3
[M+Na-2H]- 280.052606 159.6
[M]+ 259.07739142 153.5
[M]- 259.07848858 153.5
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

patents stripe