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

2
Patents

277.15387 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.16115 162.7
[M+Na]+ 300.14309 168.4
[M-H]- 276.14659 161.3
[M+NH4]+ 295.18769 176.5
[M+K]+ 316.11703 165.1
[M+H-H2O]+ 260.15113 153.7
[M+HCOO]- 322.15207 176.6
[M+CH3COO]- 336.16772 205.4
[M+Na-2H]- 298.12854 169.2
[M]+ 277.15332 159.6
[M]- 277.15442 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