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]+ 448.16893 208.3
[M+Na]+ 470.15087 211.1
[M-H]- 446.15437 217.9
[M+NH4]+ 465.19547 216.6
[M+K]+ 486.12481 205.2
[M+H-H2O]+ 430.15891 197.0
[M+HCOO]- 492.15985 228.6
[M+CH3COO]- 506.17550 236.9
[M+Na-2H]- 468.13632 209.6
[M]+ 447.16110 211.5
[M]- 447.16220 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.