CID 211240

22721-36-4

Structural Information

Molecular Formula
C10H11N3OS
SMILES
CC1=NC2=C(C3=C(S2)CCC3)C(=O)N1N
InChI
InChI=1S/C10H11N3OS/c1-5-12-9-8(10(14)13(5)11)6-3-2-4-7(6)15-9/h2-4,11H2,1H3
InChIKey
DXLFRWQJBROIJS-UHFFFAOYSA-N
Compound name
11-amino-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
Patents

221.06229 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.06957 145.0
[M+Na]+ 244.05151 158.5
[M-H]- 220.05501 149.5
[M+NH4]+ 239.09611 167.8
[M+K]+ 260.02545 154.2
[M+H-H2O]+ 204.05955 140.0
[M+HCOO]- 266.06049 163.9
[M+CH3COO]- 280.07614 159.4
[M+Na-2H]- 242.03696 147.4
[M]+ 221.06174 149.2
[M]- 221.06284 149.2
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