CID 9571469

Nsc667879

Structural Information

Molecular Formula
C21H27N7S2
SMILES
C/C(=N/NC(=S)NCCCCNC(=S)N/N=C(\C)/C1=CC=CC=N1)/C2=CC=CC=C2
InChI
InChI=1S/C21H27N7S2/c1-16(18-10-4-3-5-11-18)25-27-20(29)23-14-8-9-15-24-21(30)28-26-17(2)19-12-6-7-13-22-19/h3-7,10-13H,8-9,14-15H2,1-2H3,(H2,23,27,29)(H2,24,28,30)/b25-16-,26-17+
InChIKey
RRCVTTIFYFLLQR-UXRUFTSHSA-N
Compound name
1-[(Z)-1-phenylethylideneamino]-3-[4-[[(E)-1-pyridin-2-ylethylideneamino]carbamothioylamino]butyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.17694 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.18422 200.3
[M+Na]+ 464.16616 200.2
[M-H]- 440.16966 205.4
[M+NH4]+ 459.21076 207.5
[M+K]+ 480.14010 193.1
[M+H-H2O]+ 424.17420 188.9
[M+HCOO]- 486.17514 215.1
[M+CH3COO]- 500.19079 244.0
[M+Na-2H]- 462.15161 202.6
[M]+ 441.17639 198.8
[M]- 441.17749 198.8
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.