CID 470349

1-methyl-3-[(z)-(2-oxoindolin-3-ylidene)amino]-2-phenacyl-isothiourea

Structural Information

Molecular Formula
C18H16N4O2S
SMILES
CN=C(N=NC1=C(NC2=CC=CC=C21)O)SCC(=O)C3=CC=CC=C3
InChI
InChI=1S/C18H16N4O2S/c1-19-18(25-11-15(23)12-7-3-2-4-8-12)22-21-16-13-9-5-6-10-14(13)20-17(16)24/h2-10,20,24H,11H2,1H3
InChIKey
SQENHPLXJWCSEY-UHFFFAOYSA-N
Compound name
phenacyl N-[(2-hydroxy-1H-indol-3-yl)imino]-N'-methylcarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.0994 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.10668 180.8
[M+Na]+ 375.08862 188.3
[M-H]- 351.09212 189.0
[M+NH4]+ 370.13322 195.6
[M+K]+ 391.06256 183.1
[M+H-H2O]+ 335.09666 172.0
[M+HCOO]- 397.09760 203.0
[M+CH3COO]- 411.11325 218.0
[M+Na-2H]- 373.07407 184.8
[M]+ 352.09885 185.0
[M]- 352.09995 185.0
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.