CID 49765424

Bms-866949

Structural Information

Molecular Formula
C21H16Cl2N4
SMILES
C1C(C2=C(CN1)C=C(C=C2)C3=CN4C(=NC=N4)C=C3)C5=CC(=C(C=C5)Cl)Cl
InChI
InChI=1S/C21H16Cl2N4/c22-19-5-2-14(8-20(19)23)18-10-24-9-16-7-13(1-4-17(16)18)15-3-6-21-25-12-26-27(21)11-15/h1-8,11-12,18,24H,9-10H2
InChIKey
VXVOMCCQHIVMJK-UHFFFAOYSA-N
Compound name
4-(3,4-dichlorophenyl)-7-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,2,3,4-tetrahydroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

394.0752 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.08248 191.8
[M+Na]+ 417.06442 203.0
[M-H]- 393.06792 195.7
[M+NH4]+ 412.10902 201.6
[M+K]+ 433.03836 192.3
[M+H-H2O]+ 377.07246 179.5
[M+HCOO]- 439.07340 196.6
[M+CH3COO]- 453.08905 200.0
[M+Na-2H]- 415.04987 194.1
[M]+ 394.07465 192.8
[M]- 394.07575 192.8
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

patents stripe