CID 135537758

108112-22-7

Structural Information

Molecular Formula
C29H29N5OS
SMILES
C1CCN(CC1)CN2C3=CC=CC=C3C(=C2O)N=NC(=S)NC4=CC=C(C=C4)/C=C/C5=CC=CC=C5
InChI
InChI=1S/C29H29N5OS/c35-28-27(25-11-5-6-12-26(25)34(28)21-33-19-7-2-8-20-33)31-32-29(36)30-24-17-15-23(16-18-24)14-13-22-9-3-1-4-10-22/h1,3-6,9-18,35H,2,7-8,19-21H2,(H,30,36)/b14-13+,32-31?
InChIKey
MFAFNZOEHYUTSD-AEIJWSSBSA-N
Compound name
1-[2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-3-[4-[(E)-2-phenylethenyl]phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.2093 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.21658 217.4
[M+Na]+ 518.19852 221.8
[M-H]- 494.20202 228.5
[M+NH4]+ 513.24312 224.1
[M+K]+ 534.17246 212.8
[M+H-H2O]+ 478.20656 205.4
[M+HCOO]- 540.20750 233.7
[M+CH3COO]- 554.22315 224.0
[M+Na-2H]- 516.18397 218.1
[M]+ 495.20875 216.3
[M]- 495.20985 216.3
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.