CID 135409043

Nsc655968

Structural Information

Molecular Formula
C14H12N2O3S
SMILES
C=CCNC(=S)/N=C/C1=C(C2=CC=CC=C2OC1=O)O
InChI
InChI=1S/C14H12N2O3S/c1-2-7-15-14(20)16-8-10-12(17)9-5-3-4-6-11(9)19-13(10)18/h2-6,8,17H,1,7H2,(H,15,20)/b16-8+
InChIKey
OQQGLUYLRVFLID-LZYBPNLTSA-N
Compound name
(1E)-1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-prop-2-enylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.05685 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.06413 162.9
[M+Na]+ 311.04607 171.5
[M-H]- 287.04957 168.4
[M+NH4]+ 306.09067 178.5
[M+K]+ 327.02001 167.2
[M+H-H2O]+ 271.05411 155.9
[M+HCOO]- 333.05505 181.9
[M+CH3COO]- 347.07070 203.1
[M+Na-2H]- 309.03152 167.6
[M]+ 288.05630 166.4
[M]- 288.05740 166.4
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.