CID 356513

72786-93-7

Structural Information

Molecular Formula
C12H12N4OS
SMILES
CC1=CC(=NC2=C1C3=C(S2)C(=O)N(C(=N3)C)N)C
InChI
InChI=1S/C12H12N4OS/c1-5-4-6(2)14-11-8(5)9-10(18-11)12(17)16(13)7(3)15-9/h4H,13H2,1-3H3
InChIKey
MJTXFIXRRVKFKA-UHFFFAOYSA-N
Compound name
5-amino-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

260.07318 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.08046 157.0
[M+Na]+ 283.06240 172.2
[M-H]- 259.06590 160.4
[M+NH4]+ 278.10700 175.4
[M+K]+ 299.03634 166.3
[M+H-H2O]+ 243.07044 150.5
[M+HCOO]- 305.07138 174.2
[M+CH3COO]- 319.08703 170.5
[M+Na-2H]- 281.04785 160.3
[M]+ 260.07263 163.3
[M]- 260.07373 163.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.