CID 3067601

81761-98-0

Structural Information

Molecular Formula
C26H30ClN5O3S
SMILES
CN1C2=C(C3=CC=CC=C3S1(=O)=O)N(N=C2C(=O)NCCCNC4CCCCC4)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C26H30ClN5O3S/c1-31-25-23(26(33)29-17-7-16-28-19-8-3-2-4-9-19)30-32(20-14-12-18(27)13-15-20)24(25)21-10-5-6-11-22(21)36(31,34)35/h5-6,10-15,19,28H,2-4,7-9,16-17H2,1H3,(H,29,33)
InChIKey
JEJCFAJLDLYJAN-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-N-[3-(cyclohexylamino)propyl]-4-methyl-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

527.1758 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.18308 220.2
[M+Na]+ 550.16502 226.6
[M-H]- 526.16852 226.6
[M+NH4]+ 545.20962 228.1
[M+K]+ 566.13896 218.9
[M+H-H2O]+ 510.17306 210.1
[M+HCOO]- 572.17400 225.1
[M+CH3COO]- 586.18965 226.0
[M+Na-2H]- 548.15047 220.1
[M]+ 527.17525 222.8
[M]- 527.17635 222.8
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.