CID 3041411

54028-89-6

Structural Information

Molecular Formula
C17H15ClN4
SMILES
CC1CNC2=C(C=CC(=C2)Cl)N3C1=NN=C3C4=CC=CC=C4
InChI
InChI=1S/C17H15ClN4/c1-11-10-19-14-9-13(18)7-8-15(14)22-16(11)20-21-17(22)12-5-3-2-4-6-12/h2-9,11,19H,10H2,1H3
InChIKey
URZPFYRBXQZYOC-UHFFFAOYSA-N
Compound name
8-chloro-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

310.0985 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.10578 172.7
[M+Na]+ 333.08772 183.9
[M-H]- 309.09122 176.1
[M+NH4]+ 328.13232 185.7
[M+K]+ 349.06166 179.0
[M+H-H2O]+ 293.09576 161.7
[M+HCOO]- 355.09670 183.5
[M+CH3COO]- 369.11235 182.6
[M+Na-2H]- 331.07317 176.6
[M]+ 310.09795 170.5
[M]- 310.09905 170.5
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