CID 119106461

2034154-31-7

Structural Information

Molecular Formula
C13H19N3O2
SMILES
CC(C)(C)OC(=O)N1C2CCC1C3=C(C2)NN=C3
InChI
InChI=1S/C13H19N3O2/c1-13(2,3)18-12(17)16-8-4-5-11(16)9-7-14-15-10(9)6-8/h7-8,11H,4-6H2,1-3H3,(H,14,15)
InChIKey
DZLBUAATSBQMNE-UHFFFAOYSA-N
Compound name
tert-butyl 4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

249.14772 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.15500 162.6
[M+Na]+ 272.13694 169.9
[M-H]- 248.14044 161.3
[M+NH4]+ 267.18154 181.7
[M+K]+ 288.11088 167.0
[M+H-H2O]+ 232.14498 156.5
[M+HCOO]- 294.14592 175.0
[M+CH3COO]- 308.16157 191.4
[M+Na-2H]- 270.12239 164.9
[M]+ 249.14717 162.1
[M]- 249.14827 162.1
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