CID 384691

Nsc674922

Structural Information

Molecular Formula
C10H9N3O2S
SMILES
COC1=CC2=C3C(=C1)SCCC(=O)N3N=N2
InChI
InChI=1S/C10H9N3O2S/c1-15-6-4-7-10-8(5-6)16-3-2-9(14)13(10)12-11-7/h4-5H,2-3H2,1H3
InChIKey
ZCWILUMMEJPBOJ-UHFFFAOYSA-N
Compound name
6-methoxy-9-thia-1,2,3-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.04155 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.04883 149.2
[M+Na]+ 258.03077 159.8
[M-H]- 234.03427 152.5
[M+NH4]+ 253.07537 167.2
[M+K]+ 274.00471 160.0
[M+H-H2O]+ 218.03881 142.2
[M+HCOO]- 280.03975 164.0
[M+CH3COO]- 294.05540 161.6
[M+Na-2H]- 256.01622 153.8
[M]+ 235.04100 152.2
[M]- 235.04210 152.2
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.