CID 9664078

4-(2-(anilinocarbothioyl)carbohydrazonoyl)phenyl 4-butoxybenzoate

Structural Information

Molecular Formula
C25H25N3O3S
SMILES
CCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)/C=N/NC(=S)NC3=CC=CC=C3
InChI
InChI=1S/C25H25N3O3S/c1-2-3-17-30-22-15-11-20(12-16-22)24(29)31-23-13-9-19(10-14-23)18-26-28-25(32)27-21-7-5-4-6-8-21/h4-16,18H,2-3,17H2,1H3,(H2,27,28,32)/b26-18+
InChIKey
RZLQXWZBYWWYHG-NLRVBDNBSA-N
Compound name
[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.16165 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.168926 208.3
[M+Na]+ 470.150868 211.1
[M-H]- 446.154374 217.9
[M+NH4]+ 465.195473 216.6
[M+K]+ 486.124808 205.2
[M+H-H2O]+ 430.158910 197.0
[M+HCOO]- 492.159851 228.6
[M+CH3COO]- 506.175501 236.9
[M+Na-2H]- 468.136316 209.6
[M]+ 447.16110142 211.5
[M]- 447.16219858 211.5
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.