CID 135521385

Nsc659822

Structural Information

Molecular Formula
C16H19N3O3S
SMILES
C/C(=C(/C=N/C(=S)NCC=C)\C(=O)NC1=CC=CC=C1OC)/O
InChI
InChI=1S/C16H19N3O3S/c1-4-9-17-16(23)18-10-12(11(2)20)15(21)19-13-7-5-6-8-14(13)22-3/h4-8,10,20H,1,9H2,2-3H3,(H,17,23)(H,19,21)/b12-11+,18-10+
InChIKey
LXLXSKKKZJRBTE-TWCSMJBVSA-N
Compound name
(E)-3-hydroxy-N-(2-methoxyphenyl)-2-[(E)-prop-2-enylcarbamothioyliminomethyl]but-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.11472 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.12200 180.3
[M+Na]+ 356.10394 183.0
[M-H]- 332.10744 182.8
[M+NH4]+ 351.14854 193.0
[M+K]+ 372.07788 178.9
[M+H-H2O]+ 316.11198 172.0
[M+HCOO]- 378.11292 197.4
[M+CH3COO]- 392.12857 214.6
[M+Na-2H]- 354.08939 178.1
[M]+ 333.11417 180.6
[M]- 333.11527 180.6
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.