CID 5271437

Chembl268844

Structural Information

Molecular Formula
C21H25N3O4S
SMILES
CC1(COC(C2=C1C(=C(C=C2)OC)NC(=S)NC3=CC=C(C=C3)[N+](=O)[O-])(C)C)C
InChI
InChI=1S/C21H25N3O4S/c1-20(2)12-28-21(3,4)15-10-11-16(27-5)18(17(15)20)23-19(29)22-13-6-8-14(9-7-13)24(25)26/h6-11H,12H2,1-5H3,(H2,22,23,29)
InChIKey
VPUSJEOJGAUEQP-UHFFFAOYSA-N
Compound name
1-(6-methoxy-1,1,4,4-tetramethyl-3H-isochromen-5-yl)-3-(4-nitrophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

415.1566 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.16388 192.6
[M+Na]+ 438.14582 197.3
[M-H]- 414.14932 199.8
[M+NH4]+ 433.19042 205.4
[M+K]+ 454.11976 190.5
[M+H-H2O]+ 398.15386 189.2
[M+HCOO]- 460.15480 207.5
[M+CH3COO]- 474.17045 224.2
[M+Na-2H]- 436.13127 198.9
[M]+ 415.15605 193.9
[M]- 415.15715 193.9
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