CID 135409098

Nsc657716

Structural Information

Molecular Formula
C19H16N2O3S
SMILES
C1=CC=C(C=C1)CCNC(=S)/N=C/C2=C(C3=CC=CC=C3OC2=O)O
InChI
InChI=1S/C19H16N2O3S/c22-17-14-8-4-5-9-16(14)24-18(23)15(17)12-21-19(25)20-11-10-13-6-2-1-3-7-13/h1-9,12,22H,10-11H2,(H,20,25)/b21-12+
InChIKey
WWUVGSSZLRFGQL-CIAFOILYSA-N
Compound name
(1E)-1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-(2-phenylethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.08817 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.09545 180.8
[M+Na]+ 375.07739 188.4
[M-H]- 351.08089 189.1
[M+NH4]+ 370.12199 193.4
[M+K]+ 391.05133 183.3
[M+H-H2O]+ 335.08543 172.2
[M+HCOO]- 397.08637 199.5
[M+CH3COO]- 411.10202 214.9
[M+Na-2H]- 373.06284 185.7
[M]+ 352.08762 184.3
[M]- 352.08872 184.3
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.