CID 135409066

Nsc657570

Structural Information

Molecular Formula
C19H16N2O2S
SMILES
CC1=C(C(=CC=C1)C)NC(=S)/N=C/C2=C(C3=CC=CC=C3C2=O)O
InChI
InChI=1S/C19H16N2O2S/c1-11-6-5-7-12(2)16(11)21-19(24)20-10-15-17(22)13-8-3-4-9-14(13)18(15)23/h3-10,22H,1-2H3,(H,21,24)/b20-10+
InChIKey
SFBMHOZTNKQUCK-KEBDBYFISA-N
Compound name
(3E)-1-(2,6-dimethylphenyl)-3-[(1-hydroxy-3-oxoinden-2-yl)methylidene]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.09326 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.10054 178.8
[M+Na]+ 359.08248 188.1
[M-H]- 335.08598 187.5
[M+NH4]+ 354.12708 196.0
[M+K]+ 375.05642 181.8
[M+H-H2O]+ 319.09052 172.0
[M+HCOO]- 381.09146 198.9
[M+CH3COO]- 395.10711 214.6
[M+Na-2H]- 357.06793 179.0
[M]+ 336.09271 182.3
[M]- 336.09381 182.3
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.