CID 6410600

Brn 5452389

Structural Information

Molecular Formula
C14H12N6OS
SMILES
CC1=CC(=CC=C1)CCC2=NN3C(=O)C4=NNN=C4N=C3S2
InChI
InChI=1S/C14H12N6OS/c1-8-3-2-4-9(7-8)5-6-10-18-20-13(21)11-12(17-19-16-11)15-14(20)22-10/h2-4,7H,5-6H2,1H3,(H,16,17,19)
InChIKey
AYDMGSLMQLNMJN-UHFFFAOYSA-N
Compound name
11-[2-(3-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

0
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 170.1
[M+Na]+ 335.06852 186.0
[M-H]- 311.07202 172.7
[M+NH4]+ 330.11312 183.4
[M+K]+ 351.04246 178.4
[M+H-H2O]+ 295.07656 162.2
[M+HCOO]- 357.07750 185.0
[M+CH3COO]- 371.09315 181.9
[M+Na-2H]- 333.05397 173.0
[M]+ 312.07875 177.5
[M]- 312.07985 177.5
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

No patent data available for this compound.