CID 3003932

Nsc321456

Structural Information

Molecular Formula
C26H28N6S2
SMILES
CC1=CC2=C(C=C1)N=C(C=C2)NC(=S)NCCCCNC(=S)NC3=NC4=C(C=C3)C=C(C=C4)C
InChI
InChI=1S/C26H28N6S2/c1-17-5-9-21-19(15-17)7-11-23(29-21)31-25(33)27-13-3-4-14-28-26(34)32-24-12-8-20-16-18(2)6-10-22(20)30-24/h5-12,15-16H,3-4,13-14H2,1-2H3,(H2,27,29,31,33)(H2,28,30,32,34)
InChIKey
FYZCVAOBVNDPTN-UHFFFAOYSA-N
Compound name
1-(6-methylquinolin-2-yl)-3-[4-[(6-methylquinolin-2-yl)carbamothioylamino]butyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.1817 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.18898 206.1
[M+Na]+ 511.17092 211.7
[M-H]- 487.17442 210.0
[M+NH4]+ 506.21552 212.6
[M+K]+ 527.14486 201.4
[M+H-H2O]+ 471.17896 196.4
[M+HCOO]- 533.17990 216.5
[M+CH3COO]- 547.19555 212.1
[M+Na-2H]- 509.15637 212.3
[M]+ 488.18115 208.5
[M]- 488.18225 208.5
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.