CID 3058733

75536-15-1

Structural Information

Molecular Formula
C15H21N5O2
SMILES
CCOC(=O)N1C2CCC1C3=CC(=NN=C3C2)NN=C(C)C
InChI
InChI=1S/C15H21N5O2/c1-4-22-15(21)20-10-5-6-13(20)11-8-14(18-16-9(2)3)19-17-12(11)7-10/h8,10,13H,4-7H2,1-3H3,(H,18,19)
InChIKey
PMRNCKOHGYYFOG-UHFFFAOYSA-N
Compound name
ethyl 4-(2-propan-2-ylidenehydrazinyl)-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

303.16953 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.17681 171.2
[M+Na]+ 326.15875 177.2
[M-H]- 302.16225 171.9
[M+NH4]+ 321.20335 186.8
[M+K]+ 342.13269 174.5
[M+H-H2O]+ 286.16679 162.3
[M+HCOO]- 348.16773 187.9
[M+CH3COO]- 362.18338 213.0
[M+Na-2H]- 324.14420 175.0
[M]+ 303.16898 172.3
[M]- 303.17008 172.3
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

patents stripe