CID 686557

4-(thiophen-2-yl)-1,2-dihydrophthalazin-1-one

Structural Information

Molecular Formula
C12H8N2OS
SMILES
C1=CC=C2C(=C1)C(=NNC2=O)C3=CC=CS3
InChI
InChI=1S/C12H8N2OS/c15-12-9-5-2-1-4-8(9)11(13-14-12)10-6-3-7-16-10/h1-7H,(H,14,15)
InChIKey
WFVUDUWXXLCTTM-UHFFFAOYSA-N
Compound name
4-thiophen-2-yl-2H-phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

9
Patents

228.03574 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.04302 145.5
[M+Na]+ 251.02496 158.1
[M-H]- 227.02846 150.8
[M+NH4]+ 246.06956 164.2
[M+K]+ 266.99890 151.9
[M+H-H2O]+ 211.03300 138.8
[M+HCOO]- 273.03394 164.2
[M+CH3COO]- 287.04959 159.2
[M+Na-2H]- 249.01041 151.1
[M]+ 228.03519 148.3
[M]- 228.03629 148.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe