CID 135409063

Nsc657460

Structural Information

Molecular Formula
C14H14N2O3S
SMILES
CCCNC(=S)/N=C/C1=C(C2=CC=CC=C2OC1=O)O
InChI
InChI=1S/C14H14N2O3S/c1-2-7-15-14(20)16-8-10-12(17)9-5-3-4-6-11(9)19-13(10)18/h3-6,8,17H,2,7H2,1H3,(H,15,20)/b16-8+
InChIKey
STDCSQSRHMZUFT-LZYBPNLTSA-N
Compound name
(1E)-1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-propylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.0725 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.07978 163.8
[M+Na]+ 313.06172 172.1
[M-H]- 289.06522 169.3
[M+NH4]+ 308.10632 179.4
[M+K]+ 329.03566 168.4
[M+H-H2O]+ 273.06976 156.7
[M+HCOO]- 335.07070 182.6
[M+CH3COO]- 349.08635 203.9
[M+Na-2H]- 311.04717 168.5
[M]+ 290.07195 168.0
[M]- 290.07305 168.0
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.