CID 9639870

2-methoxy-4-(2-(3-toluidinocarbothioyl)carbohydrazonoyl)phenyl 4-butoxybenzoate

Structural Information

Molecular Formula
C27H29N3O4S
SMILES
CCCCOC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)/C=N/NC(=S)NC3=CC=CC(=C3)C)OC
InChI
InChI=1S/C27H29N3O4S/c1-4-5-15-33-23-12-10-21(11-13-23)26(31)34-24-14-9-20(17-25(24)32-3)18-28-30-27(35)29-22-8-6-7-19(2)16-22/h6-14,16-18H,4-5,15H2,1-3H3,(H2,29,30,35)/b28-18+
InChIKey
PXKMSZPLMLVEPG-MTDXEUNCSA-N
Compound name
[2-methoxy-4-[(E)-[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-butoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.18787 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.19515 221.0
[M+Na]+ 514.17709 224.1
[M-H]- 490.18059 230.8
[M+NH4]+ 509.22169 227.7
[M+K]+ 530.15103 218.8
[M+H-H2O]+ 474.18513 209.2
[M+HCOO]- 536.18607 240.6
[M+CH3COO]- 550.20172 247.4
[M+Na-2H]- 512.16254 220.1
[M]+ 491.18732 226.9
[M]- 491.18842 226.9
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.