CID 3079334

Brn 3556101

Structural Information

Molecular Formula
C13H12O4S
SMILES
CC1=C2C(CCS2(=O)=O)C3=C(C1)C(=O)C=CC3=O
InChI
InChI=1S/C13H12O4S/c1-7-6-9-10(14)2-3-11(15)12(9)8-4-5-18(16,17)13(7)8/h2-3,8H,4-6H2,1H3
InChIKey
MVIZUMXFVADBOJ-UHFFFAOYSA-N
Compound name
4-methyl-3,3-dioxo-1,2,5,9b-tetrahydrobenzo[e][1]benzothiole-6,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.04562 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.05290 152.2
[M+Na]+ 287.03484 163.8
[M-H]- 263.03834 158.4
[M+NH4]+ 282.07944 175.9
[M+K]+ 303.00878 159.6
[M+H-H2O]+ 247.04288 148.4
[M+HCOO]- 309.04382 167.8
[M+CH3COO]- 323.05947 193.9
[M+Na-2H]- 285.02029 155.2
[M]+ 264.04507 155.7
[M]- 264.04617 155.7
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.