CID 382800

Nsc670525

Structural Information

Molecular Formula
C10H8N2O2S
SMILES
COC1=CC2=C3C(=C1)SCC(=O)N3C=N2
InChI
InChI=1S/C10H8N2O2S/c1-14-6-2-7-10-8(3-6)15-4-9(13)12(10)5-11-7/h2-3,5H,4H2,1H3
InChIKey
GTAOBLNGKYHWCW-UHFFFAOYSA-N
Compound name
6-methoxy-9-thia-1,3-diazatricyclo[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

220.03065 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.03793 143.2
[M+Na]+ 243.01987 155.3
[M-H]- 219.02337 146.4
[M+NH4]+ 238.06447 164.4
[M+K]+ 258.99381 151.9
[M+H-H2O]+ 203.02791 137.2
[M+HCOO]- 265.02885 159.7
[M+CH3COO]- 279.04450 157.1
[M+Na-2H]- 241.00532 148.8
[M]+ 220.03010 149.3
[M]- 220.03120 149.3
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.