CID 3087367

114149-38-1

Structural Information

Molecular Formula
C20H21N3O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2CC3=C(C2)C=C(C=C3)C4=NNC(=O)CC4
InChI
InChI=1S/C20H21N3O3S/c1-13-2-6-18(7-3-13)27(25,26)23-17-11-14-4-5-15(10-16(14)12-17)19-8-9-20(24)22-21-19/h2-7,10,17,23H,8-9,11-12H2,1H3,(H,22,24)
InChIKey
HPHBEFJDQBZDEF-UHFFFAOYSA-N
Compound name
4-methyl-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

383.13037 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.13765 189.3
[M+Na]+ 406.11959 196.3
[M-H]- 382.12309 195.9
[M+NH4]+ 401.16419 200.4
[M+K]+ 422.09353 189.4
[M+H-H2O]+ 366.12763 180.9
[M+HCOO]- 428.12857 200.9
[M+CH3COO]- 442.14422 198.0
[M+Na-2H]- 404.10504 190.6
[M]+ 383.12982 187.6
[M]- 383.13092 187.6
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