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]+ 293.10668 164.6
[M+Na]+ 315.08862 179.9
[M-H]- 291.09212 166.7
[M+NH4]+ 310.13322 182.8
[M+K]+ 331.06256 174.8
[M+H-H2O]+ 275.09666 158.3
[M+HCOO]- 337.09760 177.2
[M+CH3COO]- 351.11325 177.2
[M+Na-2H]- 313.07407 166.5
[M]+ 292.09885 172.0
[M]- 292.09995 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.