CID 2736965

2-(4-methylsulfonyl-2-nitrophenyl)malondialdehyde

Structural Information

Molecular Formula
C10H9NO6S
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)C(C=O)C=O)[N+](=O)[O-]
InChI
InChI=1S/C10H9NO6S/c1-18(16,17)8-2-3-9(7(5-12)6-13)10(4-8)11(14)15/h2-7H,1H3
InChIKey
DEDOAYHMNVGYGD-UHFFFAOYSA-N
Compound name
2-(4-methylsulfonyl-2-nitrophenyl)propanedial
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

271.01505 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.02233 153.5
[M+Na]+ 294.00427 161.0
[M-H]- 270.00777 157.7
[M+NH4]+ 289.04887 169.0
[M+K]+ 309.97821 154.5
[M+H-H2O]+ 254.01231 151.9
[M+HCOO]- 316.01325 172.3
[M+CH3COO]- 330.02890 187.0
[M+Na-2H]- 291.98972 158.7
[M]+ 271.01450 156.4
[M]- 271.01560 156.4
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

patents stripe