CID 5279596

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

Structural Information

Molecular Formula
C13H12N6
SMILES
CC1=NN=C2N1C3=CC=CC=C3N4C(=NN=C4C2)C
InChI
InChI=1S/C13H12N6/c1-8-14-16-12-7-13-17-15-9(2)19(13)11-6-4-3-5-10(11)18(8)12/h3-6H,7H2,1-2H3
InChIKey
SCYICTHWGCXYGL-UHFFFAOYSA-N
Compound name
3,11-dimethyl-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

252.11235 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.11963 158.4
[M+Na]+ 275.10157 172.7
[M-H]- 251.10507 161.0
[M+NH4]+ 270.14617 174.2
[M+K]+ 291.07551 169.2
[M+H-H2O]+ 235.10961 147.4
[M+HCOO]- 297.11055 175.8
[M+CH3COO]- 311.12620 170.5
[M+Na-2H]- 273.08702 164.0
[M]+ 252.11180 160.8
[M]- 252.11290 160.8
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.