CID 9656421

4-(2-((ethylamino)carbothioyl)carbohydrazonoyl)-2-methoxyphenyl 3-phenylacrylate

Structural Information

Molecular Formula
C20H21N3O3S
SMILES
CCNC(=S)N/N=C/C1=CC(=C(C=C1)OC(=O)/C=C/C2=CC=CC=C2)OC
InChI
InChI=1S/C20H21N3O3S/c1-3-21-20(27)23-22-14-16-9-11-17(18(13-16)25-2)26-19(24)12-10-15-7-5-4-6-8-15/h4-14H,3H2,1-2H3,(H2,21,23,27)/b12-10+,22-14+
InChIKey
GRPQUUQCKJZJHP-AXBPCONUSA-N
Compound name
[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.13037 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.13765 192.1
[M+Na]+ 406.11959 196.2
[M-H]- 382.12309 199.3
[M+NH4]+ 401.16419 203.7
[M+K]+ 422.09353 191.0
[M+H-H2O]+ 366.12763 182.3
[M+HCOO]- 428.12857 212.9
[M+CH3COO]- 442.14422 224.9
[M+Na-2H]- 404.10504 192.9
[M]+ 383.12982 195.5
[M]- 383.13092 195.5
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.