CID 135442855

Nsc659817

Structural Information

Molecular Formula
C15H18N4O4S
SMILES
C/C(=C(\C=N\C(=S)NNC(=O)C)/C(=O)NC1=CC=CC=C1OC)/O
InChI
InChI=1S/C15H18N4O4S/c1-9(20)11(8-16-15(24)19-18-10(2)21)14(22)17-12-6-4-5-7-13(12)23-3/h4-8,20H,1-3H3,(H,17,22)(H,18,21)(H,19,24)/b11-9-,16-8+
InChIKey
QATJSVNPRKOBPV-ZKDBGRFXSA-N
Compound name
(Z)-2-[(E)-acetamidocarbamothioyliminomethyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.1049 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.11218 182.9
[M+Na]+ 373.09412 184.7
[M-H]- 349.09762 185.5
[M+NH4]+ 368.13872 194.4
[M+K]+ 389.06806 182.3
[M+H-H2O]+ 333.10216 174.2
[M+HCOO]- 395.10310 200.4
[M+CH3COO]- 409.11875 218.9
[M+Na-2H]- 371.07957 180.9
[M]+ 350.10435 182.6
[M]- 350.10545 182.6
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.