CID 488448

Chembl422760

Structural Information

Molecular Formula
C11H10N4O2S
SMILES
CN1C2=C(NC3=C(S1(=O)=O)C=CC=N3)N=CC=C2
InChI
InChI=1S/C11H10N4O2S/c1-15-8-4-2-6-12-10(8)14-11-9(18(15,16)17)5-3-7-13-11/h2-7H,1H3,(H,12,13,14)
InChIKey
KIWOIVUAIZZPJD-UHFFFAOYSA-N
Compound name
10-methyl-9lambda6-thia-2,4,10,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene 9,9-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.05246 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.05974 156.2
[M+Na]+ 285.04168 167.2
[M-H]- 261.04518 157.1
[M+NH4]+ 280.08628 170.7
[M+K]+ 301.01562 165.6
[M+H-H2O]+ 245.04972 147.5
[M+HCOO]- 307.05066 167.1
[M+CH3COO]- 321.06631 166.8
[M+Na-2H]- 283.02713 163.5
[M]+ 262.05191 155.2
[M]- 262.05301 155.2
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.