CID 6410605

Brn 5450795

Structural Information

Molecular Formula
C13H10N6OS
SMILES
C1=CC=C(C=C1)CCC2=NN3C(=O)C4=NNN=C4N=C3S2
InChI
InChI=1S/C13H10N6OS/c20-12-10-11(16-18-15-10)14-13-19(12)17-9(21-13)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,16,18)
InChIKey
BJDDBUNCDNENLM-UHFFFAOYSA-N
Compound name
11-(2-phenylethyl)-10-thia-1,4,5,6,8,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6,8,11-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

298.0637 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.07098 164.4
[M+Na]+ 321.05292 179.9
[M-H]- 297.05642 166.8
[M+NH4]+ 316.09752 177.9
[M+K]+ 337.02686 172.6
[M+H-H2O]+ 281.06096 156.4
[M+HCOO]- 343.06190 179.7
[M+CH3COO]- 357.07755 176.4
[M+Na-2H]- 319.03837 168.6
[M]+ 298.06315 171.1
[M]- 298.06425 171.1
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