CID 400094

Brn 1120851

Structural Information

Molecular Formula
C12H14N4
SMILES
CC1CC2=NN=C(N2C3=CC=CC=C3N1)C
InChI
InChI=1S/C12H14N4/c1-8-7-12-15-14-9(2)16(12)11-6-4-3-5-10(11)13-8/h3-6,8,13H,7H2,1-2H3
InChIKey
KUAUCGLQGPDGEF-UHFFFAOYSA-N
Compound name
1,5-dimethyl-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

5
Patents

214.12184 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.12912 148.2
[M+Na]+ 237.11106 158.0
[M-H]- 213.11456 149.2
[M+NH4]+ 232.15566 164.4
[M+K]+ 253.08500 155.9
[M+H-H2O]+ 197.11910 139.1
[M+HCOO]- 259.12004 163.9
[M+CH3COO]- 273.13569 159.5
[M+Na-2H]- 235.09651 153.9
[M]+ 214.12129 144.7
[M]- 214.12239 144.7
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