CID 3058732

5,9-iminocycloocta(c)pyridazine-11-carboxylic acid, 5,6,7,8,9,10-hexahydro-3-hydrazino-, ethyl ester, (e)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C13H19N5O2
SMILES
CCOC(=O)N1C2CCCC1C3=CC(=NN=C3C2)NN
InChI
InChI=1S/C13H19N5O2/c1-2-20-13(19)18-8-4-3-5-11(18)9-7-12(15-14)17-16-10(9)6-8/h7-8,11H,2-6,14H2,1H3,(H,15,17)
InChIKey
XEDOBGCNLAOFBN-UHFFFAOYSA-N
Compound name
ethyl 4-hydrazinyl-5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

277.15387 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.161146 162.7
[M+Na]+ 300.143088 168.4
[M-H]- 276.146594 161.3
[M+NH4]+ 295.187693 176.5
[M+K]+ 316.117028 165.1
[M+H-H2O]+ 260.151130 153.7
[M+HCOO]- 322.152071 176.6
[M+CH3COO]- 336.167721 205.4
[M+Na-2H]- 298.128536 169.2
[M]+ 277.15332142 159.6
[M]- 277.15441858 159.6
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