CID 82411107

2680531-82-0

Structural Information

Molecular Formula
C10H13N3
SMILES
CC1=NC=C2C3CCC(N3)CC2=N1
InChI
InChI=1S/C10H13N3/c1-6-11-5-8-9-3-2-7(13-9)4-10(8)12-6/h5,7,9,13H,2-4H2,1H3
InChIKey
JDFSASBFAXZJDO-UHFFFAOYSA-N
Compound name
5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

175.11095 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.118226 138.6
[M+Na]+ 198.100168 147.2
[M-H]- 174.103674 136.9
[M+NH4]+ 193.144773 158.7
[M+K]+ 214.074108 142.8
[M+H-H2O]+ 158.108210 131.1
[M+HCOO]- 220.109151 153.3
[M+CH3COO]- 234.124801 150.2
[M+Na-2H]- 196.085616 145.4
[M]+ 175.11040142 135.3
[M]- 175.11149858 135.3
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