CID 334649

81215-76-1

Structural Information

Molecular Formula
C18H26N4O2
SMILES
CCN(CC)CCN1CC(=O)N2CC3=CC=CC=C3CN2C(=O)C1
InChI
InChI=1S/C18H26N4O2/c1-3-19(4-2)9-10-20-13-17(23)21-11-15-7-5-6-8-16(15)12-22(21)18(24)14-20/h5-8H,3-4,9-14H2,1-2H3
InChIKey
SJCULHUSAZAQGA-UHFFFAOYSA-N
Compound name
3-[2-(diethylamino)ethyl]-2,4,7,12-tetrahydro-[1,2,5]triazepino[1,2-b]phthalazine-1,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.20557 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.21285 178.4
[M+Na]+ 353.19479 183.3
[M-H]- 329.19829 181.2
[M+NH4]+ 348.23939 190.1
[M+K]+ 369.16873 183.5
[M+H-H2O]+ 313.20283 168.1
[M+HCOO]- 375.20377 191.9
[M+CH3COO]- 389.21942 218.0
[M+Na-2H]- 351.18024 180.9
[M]+ 330.20502 175.3
[M]- 330.20612 175.3
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.