CID 135409042

Nsc655967

Structural Information

Molecular Formula
C11H8N2O3S
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)O2)/C=N/C(=S)N)O
InChI
InChI=1S/C11H8N2O3S/c12-11(17)13-5-7-9(14)6-3-1-2-4-8(6)16-10(7)15/h1-5,14H,(H2,12,17)/b13-5+
InChIKey
PMVYLWXDLFXGRP-WLRTZDKTSA-N
Compound name
(E)-(4-hydroxy-2-oxochromen-3-yl)methylidenethiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

248.02556 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.03284 150.5
[M+Na]+ 271.01478 160.1
[M-H]- 247.01828 156.1
[M+NH4]+ 266.05938 167.6
[M+K]+ 286.98872 156.7
[M+H-H2O]+ 231.02282 144.1
[M+HCOO]- 293.02376 169.7
[M+CH3COO]- 307.03941 195.0
[M+Na-2H]- 269.00023 155.7
[M]+ 248.02501 152.9
[M]- 248.02611 152.9
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

patents stripe