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

literature stripe

Patent stripe

patents stripe