CID 514128

1-[(3z)-1-hydroxy-3-(1-hydroxypropylidene)-2-oxo-indolin-6-yl]-3-(4-sulfanylphenyl)urea

Structural Information

Molecular Formula
C18H17N3O4S
SMILES
CCC(=O)C1=C(N(C2=C1C=CC(=C2)NC(=O)NC3=CC=C(C=C3)S)O)O
InChI
InChI=1S/C18H17N3O4S/c1-2-15(22)16-13-8-5-11(9-14(13)21(25)17(16)23)20-18(24)19-10-3-6-12(26)7-4-10/h3-9,23,25-26H,2H2,1H3,(H2,19,20,24)
InChIKey
QCKIRRYDQQXMII-UHFFFAOYSA-N
Compound name
1-(1,2-dihydroxy-3-propanoylindol-6-yl)-3-(4-sulfanylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

371.09396 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.10124 184.2
[M+Na]+ 394.08318 192.4
[M-H]- 370.08668 189.2
[M+NH4]+ 389.12778 196.8
[M+K]+ 410.05712 187.1
[M+H-H2O]+ 354.09122 176.9
[M+HCOO]- 416.09216 200.8
[M+CH3COO]- 430.10781 216.5
[M+Na-2H]- 392.06863 184.6
[M]+ 371.09341 188.5
[M]- 371.09451 188.5
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.