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]+ 260.08522 159.0
[M+Na]+ 282.06716 165.9
[M-H]- 258.07066 163.8
[M+NH4]+ 277.11176 174.4
[M+K]+ 298.04110 164.6
[M+H-H2O]+ 242.07520 151.6
[M+HCOO]- 304.07614 172.8
[M+CH3COO]- 318.09179 169.3
[M+Na-2H]- 280.05261 159.6
[M]+ 259.07739 153.5
[M]- 259.07849 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