CID 3087368

114149-42-7

Structural Information

Molecular Formula
C20H21N3O4S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)NC2CC3=C(C2)C=C(C=C3)C4=NNC(=O)CC4
InChI
InChI=1S/C20H21N3O4S/c1-27-17-4-6-18(7-5-17)28(25,26)23-16-11-13-2-3-14(10-15(13)12-16)19-8-9-20(24)22-21-19/h2-7,10,16,23H,8-9,11-12H2,1H3,(H,22,24)
InChIKey
BSXFYFMTUPKQIQ-UHFFFAOYSA-N
Compound name
4-methoxy-N-[5-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2,3-dihydro-1H-inden-2-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

399.12527 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.13255 191.9
[M+Na]+ 422.11449 198.4
[M-H]- 398.11799 198.4
[M+NH4]+ 417.15909 202.1
[M+K]+ 438.08843 192.4
[M+H-H2O]+ 382.12253 183.4
[M+HCOO]- 444.12347 203.6
[M+CH3COO]- 458.13912 200.3
[M+Na-2H]- 420.09994 193.5
[M]+ 399.12472 191.5
[M]- 399.12582 191.5
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