CID 387515

Nsc681326

Structural Information

Molecular Formula
C11H11N5OS
SMILES
C1CCC2=C(C1)C3=C(S2)N=C4NN=CNN4C3=O
InChI
InChI=1S/C11H11N5OS/c17-10-8-6-3-1-2-4-7(6)18-9(8)14-11-15-12-5-13-16(10)11/h5H,1-4H2,(H,12,13)(H,14,15)
InChIKey
BESIREPWHIXBGG-UHFFFAOYSA-N
Compound name
17-thia-2,4,5,7,8-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,5,11(16)-tetraen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.06842 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.07570 154.1
[M+Na]+ 284.05764 165.8
[M-H]- 260.06114 151.8
[M+NH4]+ 279.10224 168.6
[M+K]+ 300.03158 158.6
[M+H-H2O]+ 244.06568 146.7
[M+HCOO]- 306.06662 161.6
[M+CH3COO]- 320.08227 164.1
[M+Na-2H]- 282.04309 159.5
[M]+ 261.06787 152.9
[M]- 261.06897 152.9
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.