CID 9639653

4-(2-((4-fluoroanilino)carbothioyl)carbohydrazonoyl)phenyl 3,4-dimethoxybenzoate

Structural Information

Molecular Formula
C23H20FN3O4S
SMILES
COC1=C(C=C(C=C1)C(=O)OC2=CC=C(C=C2)/C=N/NC(=S)NC3=CC=C(C=C3)F)OC
InChI
InChI=1S/C23H20FN3O4S/c1-29-20-12-5-16(13-21(20)30-2)22(28)31-19-10-3-15(4-11-19)14-25-27-23(32)26-18-8-6-17(24)7-9-18/h3-14H,1-2H3,(H2,26,27,32)/b25-14+
InChIKey
FLXOGQKYYZWZAI-AFUMVMLFSA-N
Compound name
[4-[(E)-[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.11584 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.12312 206.8
[M+Na]+ 476.10506 211.8
[M-H]- 452.10856 216.0
[M+NH4]+ 471.14966 215.1
[M+K]+ 492.07900 206.7
[M+H-H2O]+ 436.11310 194.8
[M+HCOO]- 498.11404 226.7
[M+CH3COO]- 512.12969 238.4
[M+Na-2H]- 474.09051 207.2
[M]+ 453.11529 210.6
[M]- 453.11639 210.6
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.