CID 3060450

78131-59-6

Structural Information

Molecular Formula
C16H12N4
SMILES
C1C2=NNN=C2C3=CC=CC=C3C(=N1)C4=CC=CC=C4
InChI
InChI=1S/C16H12N4/c1-2-6-11(7-3-1)15-12-8-4-5-9-13(12)16-14(10-17-15)18-20-19-16/h1-9H,10H2,(H,18,19,20)
InChIKey
QNQHIWFLURTUTI-UHFFFAOYSA-N
Compound name
6-phenyl-2,4-dihydrotriazolo[4,5-d][2]benzazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

260.1062 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.11348 160.5
[M+Na]+ 283.09542 170.2
[M-H]- 259.09892 164.4
[M+NH4]+ 278.14002 174.1
[M+K]+ 299.06936 166.2
[M+H-H2O]+ 243.10346 150.3
[M+HCOO]- 305.10440 177.4
[M+CH3COO]- 319.12005 171.1
[M+Na-2H]- 281.08087 167.8
[M]+ 260.10565 156.8
[M]- 260.10675 156.8
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