CID 6410599

Brn 5452769

Structural Information

Molecular Formula
C14H12N6OS
SMILES
CC1=CC=CC=C1CCC2=NN3C(=O)C4=NNN=C4N=C3S2
InChI
InChI=1S/C14H12N6OS/c1-8-4-2-3-5-9(8)6-7-10-18-20-13(21)11-12(17-19-16-11)15-14(20)22-10/h2-5H,6-7H2,1H3,(H,16,17,19)
InChIKey
DUASACDTQYHRFN-UHFFFAOYSA-N
Compound name
11-[2-(2-methylphenyl)ethyl]-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

4
Patents

312.0793 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.08658 169.1
[M+Na]+ 335.06852 185.6
[M+NH4]+ 330.11312 175.9
[M+K]+ 351.04246 180.1
[M-H]- 311.07202 170.6
[M+Na-2H]- 333.05397 175.8
[M]+ 312.07875 172.4
[M]- 312.07985 172.4
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