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 216.0
[M+Na]+ 500.16146 218.8
[M-H]- 476.16496 225.7
[M+NH4]+ 495.20606 223.1
[M+K]+ 516.13540 213.6
[M+H-H2O]+ 460.16950 204.3
[M+HCOO]- 522.17044 236.1
[M+CH3COO]- 536.18609 243.2
[M+Na-2H]- 498.14691 216.4
[M]+ 477.17169 221.3
[M]- 477.17279 221.3
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.