CID 3053035

Brn 0992748

Structural Information

Molecular Formula
C12H9N3OS
SMILES
CSC1=NC(=CN=N1)C2=CC3=CC=CC=C3O2
InChI
InChI=1S/C12H9N3OS/c1-17-12-14-9(7-13-15-12)11-6-8-4-2-3-5-10(8)16-11/h2-7H,1H3
InChIKey
DMXJYUFWVTZENM-UHFFFAOYSA-N
Compound name
5-(1-benzofuran-2-yl)-3-methylsulfanyl-1,2,4-triazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

243.04663 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.05391 149.6
[M+Na]+ 266.03585 162.7
[M-H]- 242.03935 155.5
[M+NH4]+ 261.08045 165.8
[M+K]+ 282.00979 158.8
[M+H-H2O]+ 226.04389 141.9
[M+HCOO]- 288.04483 167.6
[M+CH3COO]- 302.06048 163.4
[M+Na-2H]- 264.02130 155.8
[M]+ 243.04608 155.7
[M]- 243.04718 155.7
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