CID 3771609

556020-33-8

Structural Information

Molecular Formula
C18H20N2O7S
SMILES
CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)OC2=C(C=C(C=C2)C=O)OC)[N+](=O)[O-]
InChI
InChI=1S/C18H20N2O7S/c1-4-19(5-2)28(24,25)14-7-9-16(15(11-14)20(22)23)27-17-8-6-13(12-21)10-18(17)26-3/h6-12H,4-5H2,1-3H3
InChIKey
WHTZJSQDGLZZJQ-UHFFFAOYSA-N
Compound name
N,N-diethyl-4-(4-formyl-2-methoxyphenoxy)-3-nitrobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.09912 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.10640 191.8
[M+Na]+ 431.08834 196.9
[M-H]- 407.09184 199.8
[M+NH4]+ 426.13294 201.8
[M+K]+ 447.06228 190.6
[M+H-H2O]+ 391.09638 187.0
[M+HCOO]- 453.09732 211.5
[M+CH3COO]- 467.11297 220.0
[M+Na-2H]- 429.07379 196.2
[M]+ 408.09857 198.4
[M]- 408.09967 198.4
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

No patent data available for this compound.