CID 3076727

2h,6h-1,5:3,7-dimethano-4,1,3,5,7-benzothiatetrazonine, 4,4-dioxide

Structural Information

Molecular Formula
C10H12N4O2S
SMILES
C1N2CN3CN(CN1S3(=O)=O)C4=CC=CC=C42
InChI
InChI=1S/C10H12N4O2S/c15-17(16)13-5-11-6-14(17)8-12(7-13)10-4-2-1-3-9(10)11/h1-4H,5-8H2
InChIKey
DYUVCYVJIAWRQE-UHFFFAOYSA-N
Compound name
11lambda6-thia-1,8,10,12-tetrazatetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-triene 11,11-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.0681 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.07538 164.6
[M+Na]+ 275.05732 175.5
[M-H]- 251.06082 163.8
[M+NH4]+ 270.10192 182.4
[M+K]+ 291.03126 171.2
[M+H-H2O]+ 235.06536 159.4
[M+HCOO]- 297.06630 168.2
[M+CH3COO]- 311.08195 172.8
[M+Na-2H]- 273.04277 174.7
[M]+ 252.06755 167.0
[M]- 252.06865 167.0
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.