CID 3041413

54028-91-0

Structural Information

Molecular Formula
C17H16N4
SMILES
CC1CNC2=CC=CC=C2N3C1=NN=C3C4=CC=CC=C4
InChI
InChI=1S/C17H16N4/c1-12-11-18-14-9-5-6-10-15(14)21-16(12)19-20-17(21)13-7-3-2-4-8-13/h2-10,12,18H,11H2,1H3
InChIKey
WAWZZDHGRORXMH-UHFFFAOYSA-N
Compound name
4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

276.13748 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.14476 166.5
[M+Na]+ 299.12670 175.6
[M-H]- 275.13020 170.3
[M+NH4]+ 294.17130 179.7
[M+K]+ 315.10064 171.7
[M+H-H2O]+ 259.13474 156.1
[M+HCOO]- 321.13568 181.8
[M+CH3COO]- 335.15133 176.5
[M+Na-2H]- 297.11215 171.6
[M]+ 276.13693 162.2
[M]- 276.13803 162.2
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

patents stripe