CID 388438

Nsc683360

Structural Information

Molecular Formula
C13H15N3O2S
SMILES
CCCCC1C(=O)N2C3=C(C=C(C=C3S1)OC)N=N2
InChI
InChI=1S/C13H15N3O2S/c1-3-4-5-10-13(17)16-12-9(14-15-16)6-8(18-2)7-11(12)19-10/h6-7,10H,3-5H2,1-2H3
InChIKey
ZNHIFRFLEZDGMQ-UHFFFAOYSA-N
Compound name
10-butyl-6-methoxy-9-thia-1,2,3-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.0885 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.09578 161.8
[M+Na]+ 300.07772 173.3
[M-H]- 276.08122 163.3
[M+NH4]+ 295.12232 179.5
[M+K]+ 316.05166 169.0
[M+H-H2O]+ 260.08576 154.7
[M+HCOO]- 322.08670 175.8
[M+CH3COO]- 336.10235 173.8
[M+Na-2H]- 298.06317 165.0
[M]+ 277.08795 169.7
[M]- 277.08905 169.7
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.