CID 3004031

Nsc623625

Structural Information

Molecular Formula
C23H21N3O2S
SMILES
C1C(C2=CC=CC=C2OC1C3=CC=CC=C3)NC(=S)NNC(=O)C4=CC=CC=C4
InChI
InChI=1S/C23H21N3O2S/c27-22(17-11-5-2-6-12-17)25-26-23(29)24-19-15-21(16-9-3-1-4-10-16)28-20-14-8-7-13-18(19)20/h1-14,19,21H,15H2,(H,25,27)(H2,24,26,29)
InChIKey
CCSPQOLQLJHPHB-UHFFFAOYSA-N
Compound name
1-benzamido-3-(2-phenyl-3,4-dihydro-2H-chromen-4-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.13544 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.14272 192.0
[M+Na]+ 426.12466 195.1
[M-H]- 402.12816 201.6
[M+NH4]+ 421.16926 201.1
[M+K]+ 442.09860 189.9
[M+H-H2O]+ 386.13270 182.2
[M+HCOO]- 448.13364 207.5
[M+CH3COO]- 462.14929 199.9
[M+Na-2H]- 424.11011 196.3
[M]+ 403.13489 189.1
[M]- 403.13599 189.1
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.