CID 76698

3224-36-0

Structural Information

Molecular Formula
C19H9Cl2N3
SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)C5=NC(=NC(=N5)Cl)Cl
InChI
InChI=1S/C19H9Cl2N3/c20-18-22-17(23-19(21)24-18)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
InChIKey
ZDMAOBNCIJTNCB-UHFFFAOYSA-N
Compound name
2,4-dichloro-6-pyren-1-yl-1,3,5-triazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

26
Patents

349.01736 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.02464 178.0
[M+Na]+ 372.00658 191.4
[M-H]- 348.01008 181.3
[M+NH4]+ 367.05118 191.7
[M+K]+ 387.98052 182.1
[M+H-H2O]+ 332.01462 166.8
[M+HCOO]- 394.01556 185.6
[M+CH3COO]- 408.03121 188.3
[M+Na-2H]- 369.99203 187.6
[M]+ 349.01681 185.0
[M]- 349.01791 185.0
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