CID 3053059

Brn 0806122

Structural Information

Molecular Formula
C18H13N3S
SMILES
CSC1=NC(=CN=N1)C2=C3C=CC=CC3=CC4=CC=CC=C42
InChI
InChI=1S/C18H13N3S/c1-22-18-20-16(11-19-21-18)17-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)17/h2-11H,1H3
InChIKey
BOIYBLKAVZWGKM-UHFFFAOYSA-N
Compound name
5-anthracen-9-yl-3-methylsulfanyl-1,2,4-triazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

303.083 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.09028 168.1
[M+Na]+ 326.07222 180.2
[M-H]- 302.07572 173.1
[M+NH4]+ 321.11682 181.8
[M+K]+ 342.04616 172.1
[M+H-H2O]+ 286.08026 158.2
[M+HCOO]- 348.08120 183.1
[M+CH3COO]- 362.09685 179.5
[M+Na-2H]- 324.05767 176.4
[M]+ 303.08245 172.1
[M]- 303.08355 172.1
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