CID 3371822

3-methoxy-4-[2-nitro-4-(piperidine-1-sulfonyl)phenoxy]benzaldehyde

Structural Information

Molecular Formula
C19H20N2O7S
SMILES
COC1=C(C=CC(=C1)C=O)OC2=C(C=C(C=C2)S(=O)(=O)N3CCCCC3)[N+](=O)[O-]
InChI
InChI=1S/C19H20N2O7S/c1-27-19-11-14(13-22)5-7-18(19)28-17-8-6-15(12-16(17)21(23)24)29(25,26)20-9-3-2-4-10-20/h5-8,11-13H,2-4,9-10H2,1H3
InChIKey
ZNSVDZWNRNZRNI-UHFFFAOYSA-N
Compound name
3-methoxy-4-(2-nitro-4-piperidin-1-ylsulfonylphenoxy)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.09912 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.10640 194.7
[M+Na]+ 443.08834 198.3
[M-H]- 419.09184 202.4
[M+NH4]+ 438.13294 201.8
[M+K]+ 459.06228 190.6
[M+H-H2O]+ 403.09638 189.0
[M+HCOO]- 465.09732 208.6
[M+CH3COO]- 479.11297 214.9
[M+Na-2H]- 441.07379 198.9
[M]+ 420.09857 195.0
[M]- 420.09967 195.0
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

No patent data available for this compound.