CID 2761060

4-(methylsulfonyl)-2-nitrobenzaldehyde

Structural Information

Molecular Formula
C8H7NO5S
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)C=O)[N+](=O)[O-]
InChI
InChI=1S/C8H7NO5S/c1-15(13,14)7-3-2-6(5-10)8(4-7)9(11)12/h2-5H,1H3
InChIKey
HUGPVFHLSSCVSM-UHFFFAOYSA-N
Compound name
4-methylsulfonyl-2-nitrobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

229.00449 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.01177 142.8
[M+Na]+ 251.99371 151.6
[M-H]- 227.99721 147.4
[M+NH4]+ 247.03831 160.5
[M+K]+ 267.96765 145.0
[M+H-H2O]+ 212.00175 141.7
[M+HCOO]- 274.00269 163.0
[M+CH3COO]- 288.01834 179.1
[M+Na-2H]- 249.97916 149.6
[M]+ 229.00394 145.0
[M]- 229.00504 145.0
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

patents stripe