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]+ 421.106396 194.7
[M+Na]+ 443.088338 198.3
[M-H]- 419.091844 202.4
[M+NH4]+ 438.132943 201.8
[M+K]+ 459.062278 190.6
[M+H-H2O]+ 403.096380 189.0
[M+HCOO]- 465.097321 208.6
[M+CH3COO]- 479.112971 214.9
[M+Na-2H]- 441.073786 198.9
[M]+ 420.09857142 195.0
[M]- 420.09966858 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.