CID 5437090

Brn 4593318

Structural Information

Molecular Formula
C20H25N5O3S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)/C(=N\NC(=O)N)/CN2CCN(CC2)C3=CC=CC=C3
InChI
InChI=1S/C20H25N5O3S/c1-29(27,28)18-9-7-16(8-10-18)19(22-23-20(21)26)15-24-11-13-25(14-12-24)17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H3,21,23,26)/b22-19-
InChIKey
HMFSHCFGGDLBSY-QOCHGBHMSA-N
Compound name
[(E)-[1-(4-methylsulfonylphenyl)-2-(4-phenylpiperazin-1-yl)ethylidene]amino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.16782 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.17510 195.6
[M+Na]+ 438.15704 198.1
[M-H]- 414.16054 202.1
[M+NH4]+ 433.20164 202.1
[M+K]+ 454.13098 193.0
[M+H-H2O]+ 398.16508 184.8
[M+HCOO]- 460.16602 209.0
[M+CH3COO]- 474.18167 229.5
[M+Na-2H]- 436.14249 197.5
[M]+ 415.16727 192.2
[M]- 415.16837 192.2
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.