CID 9639217

1-(2-(aminocarbothioyl)carbohydrazonoyl)-2-naphthyl 3,4-dimethoxybenzoate

Structural Information

Molecular Formula
C21H19N3O4S
SMILES
COC1=C(C=C(C=C1)C(=O)OC2=C(C3=CC=CC=C3C=C2)/C=N/NC(=S)N)OC
InChI
InChI=1S/C21H19N3O4S/c1-26-18-10-8-14(11-19(18)27-2)20(25)28-17-9-7-13-5-3-4-6-15(13)16(17)12-23-24-21(22)29/h3-12H,1-2H3,(H3,22,24,29)/b23-12+
InChIKey
WHDFEVAIULXUNQ-FSJBWODESA-N
Compound name
[1-[(E)-(carbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.10962 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.11690 194.9
[M+Na]+ 432.09884 200.7
[M-H]- 408.10234 202.9
[M+NH4]+ 427.14344 206.2
[M+K]+ 448.07278 196.4
[M+H-H2O]+ 392.10688 185.3
[M+HCOO]- 454.10782 214.4
[M+CH3COO]- 468.12347 232.0
[M+Na-2H]- 430.08429 197.0
[M]+ 409.10907 199.7
[M]- 409.11017 199.7
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.