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: 8
Patents: 294.06723 Da
Monoisotopic Mass: 3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	295.074506	166.4
[M+Na]+	317.056448	178.3
[M-H]-	293.059954	170.1
[M+NH4]+	312.101053	179.9
[M+K]+	333.030388	173.4
[M+H-H2O]+	277.064490	155.7
[M+HCOO]-	339.065431	179.0
[M+CH3COO]-	353.081081	177.0
[M+Na-2H]-	315.041896	172.6
[M]+	294.06668142	165.0
[M]-	294.06777858	165.0

Literature stripe

literature stripe

Patent stripe

patents stripe