CID 5279600

9h-bis[1,2,4]triazolo[3,4-d:4',3'-a][1,5]benzodiazepine, 6,9,12-trimethyl-

Structural Information

Molecular Formula
C14H14N6
SMILES
CC1C2=NN=C(N2C3=CC=CC=C3N4C1=NN=C4C)C
InChI
InChI=1S/C14H14N6/c1-8-13-17-15-9(2)19(13)11-6-4-5-7-12(11)20-10(3)16-18-14(8)20/h4-8H,1-3H3
InChIKey
SQCOSBUPJLIUMZ-UHFFFAOYSA-N
Compound name
3,7,11-trimethyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

266.128 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.13528 163.9
[M+Na]+ 289.11722 178.6
[M-H]- 265.12072 166.7
[M+NH4]+ 284.16182 179.4
[M+K]+ 305.09116 174.9
[M+H-H2O]+ 249.12526 153.0
[M+HCOO]- 311.12620 180.9
[M+CH3COO]- 325.14185 175.8
[M+Na-2H]- 287.10267 168.2
[M]+ 266.12745 166.9
[M]- 266.12855 166.9
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

No patent data available for this compound.