CID 3060446

Brn 5971270

Structural Information

Molecular Formula
C16H11ClN4
SMILES
C1C2=NNN=C2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4
InChI
InChI=1S/C16H11ClN4/c17-11-6-7-12-13(8-11)15(10-4-2-1-3-5-10)18-9-14-16(12)20-21-19-14/h1-8H,9H2,(H,19,20,21)
InChIKey
UEIXUXYTASQJNN-UHFFFAOYSA-N
Compound name
8-chloro-6-phenyl-2,4-dihydrotriazolo[4,5-d][2]benzazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

294.06723 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.07451 166.4
[M+Na]+ 317.05645 178.3
[M-H]- 293.05995 170.1
[M+NH4]+ 312.10105 179.9
[M+K]+ 333.03039 173.4
[M+H-H2O]+ 277.06449 155.7
[M+HCOO]- 339.06543 179.0
[M+CH3COO]- 353.08108 177.0
[M+Na-2H]- 315.04190 172.6
[M]+ 294.06668 165.0
[M]- 294.06778 165.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe