CID 135499378

Nsc658301

Structural Information

Molecular Formula
C21H23N3O3S
SMILES
CCOC1=CC=C(C=C1)NC(=S)/N=C/C(=C(\C)/O)/C(=O)NC2=CC=CC=C2C
InChI
InChI=1S/C21H23N3O3S/c1-4-27-17-11-9-16(10-12-17)23-21(28)22-13-18(15(3)25)20(26)24-19-8-6-5-7-14(19)2/h5-13,25H,4H2,1-3H3,(H,23,28)(H,24,26)/b18-15-,22-13+
InChIKey
QVCGVFAYUKKUDJ-LSDNQSPLSA-N
Compound name
(Z)-2-[(E)-(4-ethoxyphenyl)carbamothioyliminomethyl]-3-hydroxy-N-(2-methylphenyl)but-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.14603 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.15331 196.9
[M+Na]+ 420.13525 199.3
[M-H]- 396.13875 202.5
[M+NH4]+ 415.17985 206.9
[M+K]+ 436.10919 194.5
[M+H-H2O]+ 380.14329 187.5
[M+HCOO]- 442.14423 213.7
[M+CH3COO]- 456.15988 227.4
[M+Na-2H]- 418.12070 194.7
[M]+ 397.14548 197.7
[M]- 397.14658 197.7
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.