CID 50305

Brn 0592179

Structural Information

Molecular Formula
C23H26N4O3S
SMILES
CCN(CC)CCNC(=O)C1=NN(C2=C1CS(=O)(=O)C3=CC=CC=C32)C4=CC=CC=C4
InChI
InChI=1S/C23H26N4O3S/c1-3-26(4-2)15-14-24-23(28)21-19-16-31(29,30)20-13-9-8-12-18(20)22(19)27(25-21)17-10-6-5-7-11-17/h5-13H,3-4,14-16H2,1-2H3,(H,24,28)
InChIKey
NCGHXVLKCIVXDE-UHFFFAOYSA-N
Compound name
N-[2-(diethylamino)ethyl]-5,5-dioxo-1-phenyl-4H-thiochromeno[4,3-c]pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.17258 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.17986 202.2
[M+Na]+ 461.16180 209.5
[M-H]- 437.16530 209.0
[M+NH4]+ 456.20640 215.1
[M+K]+ 477.13574 204.3
[M+H-H2O]+ 421.16984 193.0
[M+HCOO]- 483.17078 217.3
[M+CH3COO]- 497.18643 211.0
[M+Na-2H]- 459.14725 204.8
[M]+ 438.17203 208.1
[M]- 438.17313 208.1
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.