CID 1550115

29635-94-7

Structural Information

Molecular Formula
C20H22N4OS2
SMILES
C1=CC=C(C=C1)NC(=S)NCCCC[C@H]2C(=O)N(C(=S)N2)C3=CC=CC=C3
InChI
InChI=1S/C20H22N4OS2/c25-18-17(23-20(27)24(18)16-11-5-2-6-12-16)13-7-8-14-21-19(26)22-15-9-3-1-4-10-15/h1-6,9-12,17H,7-8,13-14H2,(H,23,27)(H2,21,22,26)/t17-/m0/s1
InChIKey
BUPYRERCBPFRFM-KRWDZBQOSA-N
Compound name
1-[4-[(4S)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]butyl]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

398.1235 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.13078 189.6
[M+Na]+ 421.11272 199.0
[M+NH4]+ 416.15732 196.0
[M+K]+ 437.08666 189.9
[M-H]- 397.11622 194.3
[M+Na-2H]- 419.09817 195.5
[M]+ 398.12295 192.8
[M]- 398.12405 192.8
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.