CID 5469527

Nsc689533

Structural Information

Molecular Formula
C25H22N6S
SMILES
C1=CC=C(C=C1)/C(=N\NC(=S)N(CC2=CC=CC=N2)CC3=CC=CC=N3)/C4=CC=CC=N4
InChI
InChI=1S/C25H22N6S/c32-25(30-29-24(20-10-2-1-3-11-20)23-14-6-9-17-28-23)31(18-21-12-4-7-15-26-21)19-22-13-5-8-16-27-22/h1-17H,18-19H2,(H,30,32)/b29-24+
InChIKey
CIUKMZPIIFWZBP-RMLRFSFXSA-N
Compound name
3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]-1,1-bis(pyridin-2-ylmethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.16266 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.16994 201.0
[M+Na]+ 461.15188 204.1
[M-H]- 437.15538 210.7
[M+NH4]+ 456.19648 205.4
[M+K]+ 477.12582 196.4
[M+H-H2O]+ 421.15992 187.5
[M+HCOO]- 483.16086 218.5
[M+CH3COO]- 497.17651 207.9
[M+Na-2H]- 459.13733 206.9
[M]+ 438.16211 200.2
[M]- 438.16321 200.2
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.