CID 3005315

Nsc690606

Structural Information

Molecular Formula
C21H25N5OS
SMILES
C1CN(CCN1CC2CN=C(O2)NC(=S)NC3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C21H25N5OS/c28-21(23-17-7-3-1-4-8-17)24-20-22-15-19(27-20)16-25-11-13-26(14-12-25)18-9-5-2-6-10-18/h1-10,19H,11-16H2,(H2,22,23,24,28)
InChIKey
PXKDGDIVNXNKHC-UHFFFAOYSA-N
Compound name
1-phenyl-3-[5-[(4-phenylpiperazin-1-yl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.17798 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.18526 191.6
[M+Na]+ 418.16720 194.9
[M-H]- 394.17070 199.8
[M+NH4]+ 413.21180 198.3
[M+K]+ 434.14114 189.2
[M+H-H2O]+ 378.17524 180.4
[M+HCOO]- 440.17618 203.5
[M+CH3COO]- 454.19183 198.8
[M+Na-2H]- 416.15265 191.3
[M]+ 395.17743 187.0
[M]- 395.17853 187.0
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.