CID 453602

136723-01-8

Structural Information

Molecular Formula
C13H18N4
SMILES
CCCN1CC2=C3C(=CC=C2)N=NN3CC1C
InChI
InChI=1S/C13H18N4/c1-3-7-16-9-11-5-4-6-12-13(11)17(15-14-12)8-10(16)2/h4-6,10H,3,7-9H2,1-2H3
InChIKey
YYXDPSDTVPZYQQ-UHFFFAOYSA-N
Compound name
11-methyl-10-propyl-1,2,3,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

230.15315 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.16043 153.3
[M+Na]+ 253.14237 163.0
[M-H]- 229.14587 154.7
[M+NH4]+ 248.18697 169.8
[M+K]+ 269.11631 161.4
[M+H-H2O]+ 213.15041 143.7
[M+HCOO]- 275.15135 170.0
[M+CH3COO]- 289.16700 164.7
[M+Na-2H]- 251.12782 159.2
[M]+ 230.15260 153.5
[M]- 230.15370 153.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.