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

literature stripe

Patent stripe

patents stripe