CID 13603296

Brn 4260237

Structural Information

Molecular Formula
C13H13N3O2
SMILES
CC(=O)NC1=CC2=C(C=C1)C3=NNC(=O)CC3C2
InChI
InChI=1S/C13H13N3O2/c1-7(17)14-10-2-3-11-8(5-10)4-9-6-12(18)15-16-13(9)11/h2-3,5,9H,4,6H2,1H3,(H,14,17)(H,15,18)
InChIKey
VZQRLYZMJFIJOU-UHFFFAOYSA-N
Compound name
N-(3-oxo-2,4,4a,5-tetrahydroindeno[1,2-c]pyridazin-7-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

243.10077 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.108046 153.2
[M+Na]+ 266.089988 161.2
[M-H]- 242.093494 154.7
[M+NH4]+ 261.134593 170.9
[M+K]+ 282.063928 156.5
[M+H-H2O]+ 226.098030 145.9
[M+HCOO]- 288.098971 170.6
[M+CH3COO]- 302.114621 164.4
[M+Na-2H]- 264.075436 157.7
[M]+ 243.10022142 150.4
[M]- 243.10131858 150.4
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