CID 382802

Nsc670527

Structural Information

Molecular Formula
C9H7N3O2S
SMILES
COC1=CC2=C3C(=C1)SCC(=O)N3N=N2
InChI
InChI=1S/C9H7N3O2S/c1-14-5-2-6-9-7(3-5)15-4-8(13)12(9)11-10-6/h2-3H,4H2,1H3
InChIKey
OWIDEJOZOQHPQA-UHFFFAOYSA-N
Compound name
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

221.0259 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.03318 143.3
[M+Na]+ 244.01512 156.0
[M-H]- 220.01862 145.3
[M+NH4]+ 239.05972 163.1
[M+K]+ 259.98906 152.6
[M+H-H2O]+ 204.02316 136.8
[M+HCOO]- 266.02410 158.9
[M+CH3COO]- 280.03975 156.9
[M+Na-2H]- 242.00057 149.3
[M]+ 221.02535 149.6
[M]- 221.02645 149.6
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.