CID 3075860

129011-02-5

Structural Information

Molecular Formula
C21H27ClN4O4S
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)NCCCN2CCN(CC2)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C21H27ClN4O4S/c1-30-20-7-6-18(31(23,28)29)15-19(20)21(27)24-8-3-9-25-10-12-26(13-11-25)17-5-2-4-16(22)14-17/h2,4-7,14-15H,3,8-13H2,1H3,(H,24,27)(H2,23,28,29)
InChIKey
HCGMCTJXDBZVBW-UHFFFAOYSA-N
Compound name
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methoxy-5-sulfamoylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

466.14417 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.15145 207.1
[M+Na]+ 489.13339 211.5
[M-H]- 465.13689 212.7
[M+NH4]+ 484.17799 212.7
[M+K]+ 505.10733 205.1
[M+H-H2O]+ 449.14143 197.4
[M+HCOO]- 511.14237 214.1
[M+CH3COO]- 525.15802 233.7
[M+Na-2H]- 487.11884 206.8
[M]+ 466.14362 208.7
[M]- 466.14472 208.7
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.