CID 334645

81215-74-9

Structural Information

Molecular Formula
C14H17N3O3
SMILES
C1C2=CC=CC=C2CN3N1C(=O)CN(CC3=O)CCO
InChI
InChI=1S/C14H17N3O3/c18-6-5-15-9-13(19)16-7-11-3-1-2-4-12(11)8-17(16)14(20)10-15/h1-4,18H,5-10H2
InChIKey
CPPJSKZWQSWYOZ-UHFFFAOYSA-N
Compound name
3-(2-hydroxyethyl)-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

275.12698 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.13426 161.6
[M+Na]+ 298.11620 168.3
[M-H]- 274.11970 162.5
[M+NH4]+ 293.16080 174.4
[M+K]+ 314.09014 167.9
[M+H-H2O]+ 258.12424 152.8
[M+HCOO]- 320.12518 173.7
[M+CH3COO]- 334.14083 170.8
[M+Na-2H]- 296.10165 165.9
[M]+ 275.12643 156.4
[M]- 275.12753 156.4
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.