CID 5465901

Nsc667267

Structural Information

Molecular Formula
C20H20N2O3S
SMILES
CCN(CC)C(=S)NC1=CC=C(C=C1)C2=CC3=C(C=C(C=C3)O)OC2=O
InChI
InChI=1S/C20H20N2O3S/c1-3-22(4-2)20(26)21-15-8-5-13(6-9-15)17-11-14-7-10-16(23)12-18(14)25-19(17)24/h5-12,23H,3-4H2,1-2H3,(H,21,26)
InChIKey
XSAMYPJPRUQNHY-UHFFFAOYSA-N
Compound name
1,1-diethyl-3-[4-(7-hydroxy-2-oxochromen-3-yl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.11948 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.12676 186.7
[M+Na]+ 391.10870 193.8
[M-H]- 367.11220 195.1
[M+NH4]+ 386.15330 198.8
[M+K]+ 407.08264 189.9
[M+H-H2O]+ 351.11674 178.1
[M+HCOO]- 413.11768 203.7
[M+CH3COO]- 427.13333 221.4
[M+Na-2H]- 389.09415 189.3
[M]+ 368.11893 191.1
[M]- 368.12003 191.1
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.