CID 3060448

Brn 6069093

Structural Information

Molecular Formula
C16H10Cl2N4
SMILES
C1C2=NNN=C2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4Cl
InChI
InChI=1S/C16H10Cl2N4/c17-9-5-6-10-12(7-9)15(11-3-1-2-4-13(11)18)19-8-14-16(10)21-22-20-14/h1-7H,8H2,(H,20,21,22)
InChIKey
NSDWPKPGOIXZEL-UHFFFAOYSA-N
Compound name
8-chloro-6-(2-chlorophenyl)-2,4-dihydrotriazolo[4,5-d][2]benzazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

328.02826 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.03554 171.4
[M+Na]+ 351.01748 185.0
[M-H]- 327.02098 174.3
[M+NH4]+ 346.06208 184.4
[M+K]+ 366.99142 179.6
[M+H-H2O]+ 311.02552 160.2
[M+HCOO]- 373.02646 179.2
[M+CH3COO]- 387.04211 181.6
[M+Na-2H]- 349.00293 176.3
[M]+ 328.02771 171.4
[M]- 328.02881 171.4
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

No patent data available for this compound.