CID 3076286

Brn 4761657

Structural Information

Molecular Formula
C15H17NO5S
SMILES
CC1=C2C(CCS2(=O)=O)C3C(C1)C(=O)C=C(C3=O)NC(=O)C
InChI
InChI=1S/C15H17NO5S/c1-7-5-10-12(18)6-11(16-8(2)17)14(19)13(10)9-3-4-22(20,21)15(7)9/h6,9-10,13H,3-5H2,1-2H3,(H,16,17)
InChIKey
RLZYDTPAYBFXDE-UHFFFAOYSA-N
Compound name
N-(4-methyl-3,3,6,9-tetraoxo-1,2,5,5a,9a,9b-hexahydrobenzo[e][1]benzothiol-8-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.08273 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.09001 171.1
[M+Na]+ 346.07195 179.6
[M+NH4]+ 341.11655 179.1
[M+K]+ 362.04589 173.1
[M-H]- 322.07545 171.3
[M+Na-2H]- 344.05740 172.4
[M]+ 323.08218 172.5
[M]- 323.08328 172.5
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.