CID 5271431

Chembl7355

Structural Information

Molecular Formula
C20H23N3O3S
SMILES
CC1(CC(OC2=C1C=CC=C2NC(=S)NC3=CC=C(C=C3)[N+](=O)[O-])(C)C)C
InChI
InChI=1S/C20H23N3O3S/c1-19(2)12-20(3,4)26-17-15(19)6-5-7-16(17)22-18(27)21-13-8-10-14(11-9-13)23(24)25/h5-11H,12H2,1-4H3,(H2,21,22,27)
InChIKey
PEPNVDRSDQLNLW-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-chromen-8-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

385.14603 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.15331 185.1
[M+Na]+ 408.13525 189.9
[M-H]- 384.13875 192.3
[M+NH4]+ 403.17985 199.1
[M+K]+ 424.10919 182.4
[M+H-H2O]+ 368.14329 181.9
[M+HCOO]- 430.14423 200.3
[M+CH3COO]- 444.15988 217.8
[M+Na-2H]- 406.12070 192.0
[M]+ 385.14548 184.4
[M]- 385.14658 184.4
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.