CID 3071561

Brn 4819445

Structural Information

Molecular Formula
C16H20N6
SMILES
CC1=NN=C2N1C3=CC=CC=C3N=C(C2)N4CCN(CC4)C
InChI
InChI=1S/C16H20N6/c1-12-18-19-16-11-15(21-9-7-20(2)8-10-21)17-13-5-3-4-6-14(13)22(12)16/h3-6H,7-11H2,1-2H3
InChIKey
ZCFCNSSAQXUJHC-UHFFFAOYSA-N
Compound name
1-methyl-5-(4-methylpiperazin-1-yl)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.17496 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.18224 174.7
[M+Na]+ 319.16418 183.9
[M-H]- 295.16768 176.8
[M+NH4]+ 314.20878 185.2
[M+K]+ 335.13812 180.4
[M+H-H2O]+ 279.17222 161.1
[M+HCOO]- 341.17316 186.2
[M+CH3COO]- 355.18881 183.3
[M+Na-2H]- 317.14963 177.3
[M]+ 296.17441 170.2
[M]- 296.17551 170.2
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.