CID 341476

81761-84-4

Structural Information

Molecular Formula
C24H29N5O3S
SMILES
CCN(CC)CCNC(=O)C1=NN(C2=C1N(S(=O)(=O)C3=CC=CC=C32)C)C4=CC=C(C=C4)C
InChI
InChI=1S/C24H29N5O3S/c1-5-28(6-2)16-15-25-24(30)21-23-22(29(26-21)18-13-11-17(3)12-14-18)19-9-7-8-10-20(19)33(31,32)27(23)4/h7-14H,5-6,15-16H2,1-4H3,(H,25,30)
InChIKey
ZWYLEZRCGKTWJD-UHFFFAOYSA-N
Compound name
N-[2-(diethylamino)ethyl]-4-methyl-1-(4-methylphenyl)-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.1991 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.20638 211.0
[M+Na]+ 490.18832 219.3
[M-H]- 466.19182 217.0
[M+NH4]+ 485.23292 221.8
[M+K]+ 506.16226 213.9
[M+H-H2O]+ 450.19636 201.5
[M+HCOO]- 512.19730 224.2
[M+CH3COO]- 526.21295 243.0
[M+Na-2H]- 488.17377 211.8
[M]+ 467.19855 218.4
[M]- 467.19965 218.4
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.