CID 135409056

Nsc657448

Structural Information

Molecular Formula
C17H12N2O3S
SMILES
C1=CC=C(C=C1)NC(=S)/N=C/C2=C(C3=CC=CC=C3OC2=O)O
InChI
InChI=1S/C17H12N2O3S/c20-15-12-8-4-5-9-14(12)22-16(21)13(15)10-18-17(23)19-11-6-2-1-3-7-11/h1-10,20H,(H,19,23)/b18-10+
InChIKey
HUEYSMZXDSCXGB-VCHYOVAHSA-N
Compound name
(1E)-1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.05685 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.06413 172.0
[M+Na]+ 347.04607 180.5
[M-H]- 323.04957 180.7
[M+NH4]+ 342.09067 185.8
[M+K]+ 363.02001 175.8
[M+H-H2O]+ 307.05411 163.8
[M+HCOO]- 369.05505 191.4
[M+CH3COO]- 383.07070 183.5
[M+Na-2H]- 345.03152 177.9
[M]+ 324.05630 174.8
[M]- 324.05740 174.8
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.