CID 3033773

1h-indole-5-acetic acid, 2,3-dihydro-2-oxo-3-(((phenylamino)thioxomethyl)hydrazono)-

Structural Information

Molecular Formula
C17H14N4O3S
SMILES
C1=CC=C(C=C1)NC(=S)N=NC2=C(NC3=C2C=C(C=C3)CC(=O)O)O
InChI
InChI=1S/C17H14N4O3S/c22-14(23)9-10-6-7-13-12(8-10)15(16(24)19-13)20-21-17(25)18-11-4-2-1-3-5-11/h1-8,19,24H,9H2,(H,18,25)(H,22,23)
InChIKey
KYHCEQMVWKGIAE-UHFFFAOYSA-N
Compound name
2-[2-hydroxy-3-(phenylcarbamothioyldiazenyl)-1H-indol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.07867 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.08595 178.3
[M+Na]+ 377.06789 185.7
[M-H]- 353.07139 184.1
[M+NH4]+ 372.11249 191.5
[M+K]+ 393.04183 179.9
[M+H-H2O]+ 337.07593 170.4
[M+HCOO]- 399.07687 197.9
[M+CH3COO]- 413.09252 214.8
[M+Na-2H]- 375.05334 181.7
[M]+ 354.07812 180.4
[M]- 354.07922 180.4
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.