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

7
Patents

249.14772 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.154996 162.6
[M+Na]+ 272.136938 169.9
[M-H]- 248.140444 161.3
[M+NH4]+ 267.181543 181.7
[M+K]+ 288.110878 167.0
[M+H-H2O]+ 232.144980 156.5
[M+HCOO]- 294.145921 175.0
[M+CH3COO]- 308.161571 191.4
[M+Na-2H]- 270.122386 164.9
[M]+ 249.14717142 162.1
[M]- 249.14826858 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