CID 5271438

Chembl7212

Structural Information

Molecular Formula
C22H25N3O5S
SMILES
CC1(COC(C2=C1C(=C(C=C2)OC)NC(=S)NC(=O)C3=CC=C(C=C3)[N+](=O)[O-])(C)C)C
InChI
InChI=1S/C22H25N3O5S/c1-21(2)12-30-22(3,4)15-10-11-16(29-5)18(17(15)21)23-20(31)24-19(26)13-6-8-14(9-7-13)25(27)28/h6-11H,12H2,1-5H3,(H2,23,24,26,31)
InChIKey
NBAABNIQTXXNFE-UHFFFAOYSA-N
Compound name
N-[(6-methoxy-1,1,4,4-tetramethyl-3H-isochromen-5-yl)carbamothioyl]-4-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

443.1515 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.15878 199.3
[M+Na]+ 466.14072 203.2
[M-H]- 442.14422 206.2
[M+NH4]+ 461.18532 210.7
[M+K]+ 482.11466 196.9
[M+H-H2O]+ 426.14876 196.0
[M+HCOO]- 488.14970 213.1
[M+CH3COO]- 502.16535 228.6
[M+Na-2H]- 464.12617 204.6
[M]+ 443.15095 200.9
[M]- 443.15205 200.9
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