CID 77620

4004-96-0

Structural Information

Molecular Formula
C17H20N2O2S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=CC=CC=C3
InChI
InChI=1S/C17H20N2O2S/c1-15-7-9-17(10-8-15)22(20,21)19-13-11-18(12-14-19)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3
InChIKey
UUVXQOJRYRAKLO-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)sulfonyl-4-phenylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

6
Patents

316.12454 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.131816 173.4
[M+Na]+ 339.113758 180.0
[M-H]- 315.117264 179.8
[M+NH4]+ 334.158363 185.1
[M+K]+ 355.087698 174.4
[M+H-H2O]+ 299.121800 163.9
[M+HCOO]- 361.122741 185.5
[M+CH3COO]- 375.138391 202.3
[M+Na-2H]- 337.099206 176.0
[M]+ 316.12399142 171.5
[M]- 316.12508858 171.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe