CID 135491440

1,1-diethyl-3-[(z)-[2-oxo-1-[(4-phenylpiperazin-1-yl)methyl]indolin-3-ylidene]amino]thiourea

Structural Information

Molecular Formula
C24H30N6OS
SMILES
CCN(CC)C(=S)N=NC1=C(N(C2=CC=CC=C21)CN3CCN(CC3)C4=CC=CC=C4)O
InChI
InChI=1S/C24H30N6OS/c1-3-28(4-2)24(32)26-25-22-20-12-8-9-13-21(20)30(23(22)31)18-27-14-16-29(17-15-27)19-10-6-5-7-11-19/h5-13,31H,3-4,14-18H2,1-2H3
InChIKey
WWUFLQWMGVCYRO-UHFFFAOYSA-N
Compound name
1,1-diethyl-3-[2-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-3-yl]iminothiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

450.22018 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.22746 208.2
[M+Na]+ 473.20940 213.3
[M-H]- 449.21290 216.9
[M+NH4]+ 468.25400 216.7
[M+K]+ 489.18334 207.3
[M+H-H2O]+ 433.21744 196.7
[M+HCOO]- 495.21838 224.0
[M+CH3COO]- 509.23403 215.8
[M+Na-2H]- 471.19485 208.1
[M]+ 450.21963 210.7
[M]- 450.22073 210.7
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

No patent data available for this compound.