CID 135618596

Rhc 2963

Structural Information

Molecular Formula
C9H6N4OS
SMILES
CC1=NC2=C(C=C1)C3=C(S2)C(=O)NN=N3
InChI
InChI=1S/C9H6N4OS/c1-4-2-3-5-6-7(15-9(5)10-4)8(14)12-13-11-6/h2-3H,1H3,(H,11,12,14)
InChIKey
XPNLYKTVHBISJO-UHFFFAOYSA-N
Compound name
11-methyl-8-thia-3,4,5,10-tetrazatricyclo[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

3
References

12
Patents

218.02623 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.03351 142.9
[M+Na]+ 241.01545 157.7
[M-H]- 217.01895 143.6
[M+NH4]+ 236.06005 160.7
[M+K]+ 256.98939 151.8
[M+H-H2O]+ 201.02349 136.2
[M+HCOO]- 263.02443 158.2
[M+CH3COO]- 277.04008 156.3
[M+Na-2H]- 239.00090 149.5
[M]+ 218.02568 147.4
[M]- 218.02678 147.4
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

No patent data available for this compound.