CID 24812720

(2r)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine

Structural Information

Molecular Formula
C21H27N3O4S
SMILES
C[C@@H]1CN(CCN1S(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C21H27N3O4S/c1-16-15-22(18-7-9-19(10-8-18)24(25)26)13-14-23(16)29(27,28)20-11-5-17(6-12-20)21(2,3)4/h5-12,16H,13-15H2,1-4H3/t16-/m1/s1
InChIKey
SOFGQQQVQZQJFS-MRXNPFEDSA-N
Compound name
(2R)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

417.17224 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.17952 198.3
[M+Na]+ 440.16146 202.2
[M-H]- 416.16496 204.8
[M+NH4]+ 435.20606 205.0
[M+K]+ 456.13540 193.1
[M+H-H2O]+ 400.16950 192.9
[M+HCOO]- 462.17044 208.2
[M+CH3COO]- 476.18609 217.5
[M+Na-2H]- 438.14691 202.4
[M]+ 417.17169 195.8
[M]- 417.17279 195.8
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