CID 5271435

Chembl269111

Structural Information

Molecular Formula
C20H22N4O2S
SMILES
CC1=CC(N(C2=C1C=C(C=C2)NC(=S)NC3=CC=C(C=C3)[N+](=O)[O-])C)(C)C
InChI
InChI=1S/C20H22N4O2S/c1-13-12-20(2,3)23(4)18-10-7-15(11-17(13)18)22-19(27)21-14-5-8-16(9-6-14)24(25)26/h5-12H,1-4H3,(H2,21,22,27)
InChIKey
NLJKMZQOWXMXHK-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)-3-(1,2,2,4-tetramethylquinolin-6-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

382.14636 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.15364 185.4
[M+Na]+ 405.13558 191.0
[M-H]- 381.13908 191.2
[M+NH4]+ 400.18018 197.9
[M+K]+ 421.10952 181.1
[M+H-H2O]+ 365.14362 181.1
[M+HCOO]- 427.14456 201.3
[M+CH3COO]- 441.16021 219.2
[M+Na-2H]- 403.12103 190.4
[M]+ 382.14581 184.3
[M]- 382.14691 184.3
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