CID 135409106

Nsc658306

Structural Information

Molecular Formula
C21H19N5O3S
SMILES
CC1=CC=CC=C1NC(=O)/C(=C(\C)/O)/C=N/C(=S)N=NC2=C(NC3=CC=CC=C32)O
InChI
InChI=1S/C21H19N5O3S/c1-12-7-3-5-9-16(12)23-19(28)15(13(2)27)11-22-21(30)26-25-18-14-8-4-6-10-17(14)24-20(18)29/h3-11,24,27,29H,1-2H3,(H,23,28)/b15-13+,22-11+,26-25?
InChIKey
WFCJXKRYLJVWFQ-RRLKTSCISA-N
Compound name
(E)-3-hydroxy-2-[(E)-(2-hydroxy-1H-indol-3-yl)iminocarbamothioyliminomethyl]-N-(2-methylphenyl)but-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.12085 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.12813 199.7
[M+Na]+ 444.11007 204.6
[M-H]- 420.11357 206.3
[M+NH4]+ 439.15467 210.2
[M+K]+ 460.08401 199.2
[M+H-H2O]+ 404.11811 190.8
[M+HCOO]- 466.11905 218.5
[M+CH3COO]- 480.13470 232.7
[M+Na-2H]- 442.09552 200.3
[M]+ 421.12030 201.4
[M]- 421.12140 201.4
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.