CID 9888590

Hmn-214

Structural Information

Molecular Formula
C22H20N2O5S
SMILES
CC(=O)N(C1=CC=CC=C1/C=C/C2=CC=[N+](C=C2)[O-])S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C22H20N2O5S/c1-17(25)24(30(27,28)21-11-9-20(29-2)10-12-21)22-6-4-3-5-19(22)8-7-18-13-15-23(26)16-14-18/h3-16H,1-2H3/b8-7+
InChIKey
OCKHRKSTDPOHEN-BQYQJAHWSA-N
Compound name
N-(4-methoxyphenyl)sulfonyl-N-[2-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

510
Patents

424.10928 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.11656 200.1
[M+Na]+ 447.09850 205.1
[M-H]- 423.10200 208.4
[M+NH4]+ 442.14310 207.4
[M+K]+ 463.07244 195.3
[M+H-H2O]+ 407.10654 194.1
[M+HCOO]- 469.10748 215.9
[M+CH3COO]- 483.12313 216.4
[M+Na-2H]- 445.08395 204.1
[M]+ 424.10873 201.6
[M]- 424.10983 201.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe