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]+ 297.182236 174.7
[M+Na]+ 319.164178 183.9
[M-H]- 295.167684 176.8
[M+NH4]+ 314.208783 185.2
[M+K]+ 335.138118 180.4
[M+H-H2O]+ 279.172220 161.1
[M+HCOO]- 341.173161 186.2
[M+CH3COO]- 355.188811 183.3
[M+Na-2H]- 317.149626 177.3
[M]+ 296.17441142 170.2
[M]- 296.17550858 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.