CID 9571755

Nsc647588

Structural Information

Molecular Formula
C26H32N4O2S
SMILES
C/C(=N\NC(=S)N)/C(CN1CCCCC1)C(C2=C(C3=CC=CC=C3OC2)O)C4=CC=CC=C4
InChI
InChI=1S/C26H32N4O2S/c1-18(28-29-26(27)33)21(16-30-14-8-3-9-15-30)24(19-10-4-2-5-11-19)22-17-32-23-13-7-6-12-20(23)25(22)31/h2,4-7,10-13,21,24,31H,3,8-9,14-17H2,1H3,(H3,27,29,33)/b28-18+
InChIKey
PYQPPALSFUMXAU-MTDXEUNCSA-N
Compound name
[(E)-[4-(4-hydroxy-2H-chromen-3-yl)-4-phenyl-3-(piperidin-1-ylmethyl)butan-2-ylidene]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.2246 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.23188 208.4
[M+Na]+ 487.21382 207.0
[M-H]- 463.21732 214.6
[M+NH4]+ 482.25842 212.8
[M+K]+ 503.18776 202.5
[M+H-H2O]+ 447.22186 197.8
[M+HCOO]- 509.22280 216.1
[M+CH3COO]- 523.23845 212.7
[M+Na-2H]- 485.19927 207.0
[M]+ 464.22405 202.4
[M]- 464.22515 202.4
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.