CID 6433721

18507-29-4

Structural Information

Molecular Formula
C11H11N3O2S
SMILES
C1=CC=C(C=C1)C(=O)/C=C/C(=O)NNC(=S)N
InChI
InChI=1S/C11H11N3O2S/c12-11(17)14-13-10(16)7-6-9(15)8-4-2-1-3-5-8/h1-7H,(H,13,16)(H3,12,14,17)/b7-6+
InChIKey
CMFIGQMBHBJBFU-VOTSOKGWSA-N
Compound name
[[(E)-4-oxo-4-phenylbut-2-enoyl]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.0572 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.064476 156.1
[M+Na]+ 272.046418 160.4
[M-H]- 248.049924 158.6
[M+NH4]+ 267.091023 171.9
[M+K]+ 288.020358 156.4
[M+H-H2O]+ 232.054460 148.6
[M+HCOO]- 294.055401 174.9
[M+CH3COO]- 308.071051 196.1
[M+Na-2H]- 270.031866 156.8
[M]+ 249.05665142 153.2
[M]- 249.05774858 153.2
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.