CID 3074818

162255-91-6

Structural Information

Molecular Formula
C13H16N4O2S
SMILES
CC1=CC(=NC2=C1C3=NN(C(=C3N(S2(=O)=O)C)C)C)C
InChI
InChI=1S/C13H16N4O2S/c1-7-6-8(2)14-13-10(7)11-12(9(3)16(4)15-11)17(5)20(13,18)19/h6H,1-5H3
InChIKey
UZPQMGJSLNHDNH-UHFFFAOYSA-N
Compound name
4,5,7,11,13-pentamethyl-8lambda6-thia-3,4,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaene 8,8-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.0994 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.106676 164.6
[M+Na]+ 315.088618 179.9
[M-H]- 291.092124 166.7
[M+NH4]+ 310.133223 182.8
[M+K]+ 331.062558 174.8
[M+H-H2O]+ 275.096660 158.3
[M+HCOO]- 337.097601 177.2
[M+CH3COO]- 351.113251 177.2
[M+Na-2H]- 313.074066 166.5
[M]+ 292.09885142 172.0
[M]- 292.09994858 172.0
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.