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

7
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

literature stripe

Patent stripe

patents stripe