CID 9609884

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

Structural Information

Molecular Formula
C26H27N3O4S
SMILES
CCCCOC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)/C=N/NC(=S)NC3=CC=CC=C3)OC
InChI
InChI=1S/C26H27N3O4S/c1-3-4-16-32-22-13-11-20(12-14-22)25(30)33-23-15-10-19(17-24(23)31-2)18-27-29-26(34)28-21-8-6-5-7-9-21/h5-15,17-18H,3-4,16H2,1-2H3,(H2,28,29,34)/b27-18+
InChIKey
FGPNNJNKQLBXMI-OVVQPSECSA-N
Compound name
[2-methoxy-4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.17224 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.17952 215.4
[M+Na]+ 500.16146 226.4
[M+NH4]+ 495.20606 220.8
[M+K]+ 516.13540 216.5
[M-H]- 476.16496 222.2
[M+Na-2H]- 498.14691 224.1
[M]+ 477.17169 219.1
[M]- 477.17279 219.1
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.