CID 6913721

1-piperazinepropionamide, 4-(3-(2-(dimethylsulfamoyl)thioxanthen-9-ylidene)propyl)-n-methyl-,dihydrochloride, (z)-

Structural Information

Molecular Formula
C26H34N4O3S2
SMILES
CNC(=O)CCN1CCN(CC1)CC/C=C\2/C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C
InChI
InChI=1S/C26H34N4O3S2/c1-27-26(31)12-14-30-17-15-29(16-18-30)13-6-8-21-22-7-4-5-9-24(22)34-25-11-10-20(19-23(21)25)35(32,33)28(2)3/h4-5,7-11,19H,6,12-18H2,1-3H3,(H,27,31)/b21-8-
InChIKey
IADFTTWWLGMNPQ-WNFQYIGGSA-N
Compound name
3-[4-[(3Z)-3-[2-(dimethylsulfamoyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]-N-methylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.2072 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.21448 216.8
[M+Na]+ 537.19642 218.7
[M-H]- 513.19992 219.9
[M+NH4]+ 532.24102 222.3
[M+K]+ 553.17036 212.1
[M+H-H2O]+ 497.20446 207.3
[M+HCOO]- 559.20540 219.1
[M+CH3COO]- 573.22105 248.0
[M+Na-2H]- 535.18187 218.5
[M]+ 514.20665 217.7
[M]- 514.20775 217.7
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.