CID 41137

Ra(sub 15)

Structural Information

Molecular Formula
C13H9NO3S2
SMILES
C1CSC2=C(S1)C(=O)N(C2=O)C3=CC=C(C=C3)C=O
InChI
InChI=1S/C13H9NO3S2/c15-7-8-1-3-9(4-2-8)14-12(16)10-11(13(14)17)19-6-5-18-10/h1-4,7H,5-6H2
InChIKey
CSZMVTYQXOHFHU-UHFFFAOYSA-N
Compound name
4-(5,7-dioxo-2,3-dihydro-[1,4]dithiino[2,3-c]pyrrol-6-yl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.00238 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.00966 161.5
[M+Na]+ 313.99160 171.6
[M-H]- 289.99510 167.9
[M+NH4]+ 309.03620 179.6
[M+K]+ 329.96554 166.2
[M+H-H2O]+ 273.99964 156.0
[M+HCOO]- 336.00058 172.2
[M+CH3COO]- 350.01623 173.4
[M+Na-2H]- 311.97705 160.9
[M]+ 291.00183 163.8
[M]- 291.00293 163.8
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.