CID 9677878

1-(2-(anilinocarbothioyl)carbohydrazonoyl)-2-naphthyl 4-methoxybenzoate

Structural Information

Molecular Formula
C26H21N3O3S
SMILES
COC1=CC=C(C=C1)C(=O)OC2=C(C3=CC=CC=C3C=C2)/C=N/NC(=S)NC4=CC=CC=C4
InChI
InChI=1S/C26H21N3O3S/c1-31-21-14-11-19(12-15-21)25(30)32-24-16-13-18-7-5-6-10-22(18)23(24)17-27-29-26(33)28-20-8-3-2-4-9-20/h2-17H,1H3,(H2,28,29,33)/b27-17+
InChIKey
CTEZFGZXTLENOK-WPWMEQJKSA-N
Compound name
[1-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.13037 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.13765 207.2
[M+Na]+ 478.11959 211.7
[M-H]- 454.12309 217.9
[M+NH4]+ 473.16419 216.1
[M+K]+ 494.09353 205.6
[M+H-H2O]+ 438.12763 196.1
[M+HCOO]- 500.12857 226.8
[M+CH3COO]- 514.14422 239.0
[M+Na-2H]- 476.10504 211.1
[M]+ 455.12982 210.0
[M]- 455.13092 210.0
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.