CID 405989

Nsc723842

Structural Information

Molecular Formula
C20H22N2O3S
SMILES
CC1=CC(=C(C(=C1)C)C(=O)SC2=CC=CC=C2C(=O)NCCC(=O)N)C
InChI
InChI=1S/C20H22N2O3S/c1-12-10-13(2)18(14(3)11-12)20(25)26-16-7-5-4-6-15(16)19(24)22-9-8-17(21)23/h4-7,10-11H,8-9H2,1-3H3,(H2,21,23)(H,22,24)
InChIKey
WVFCSGAZTJXMHH-UHFFFAOYSA-N
Compound name
S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2,4,6-trimethylbenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

370.1351 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.14238 189.1
[M+Na]+ 393.12432 194.5
[M-H]- 369.12782 195.1
[M+NH4]+ 388.16892 201.0
[M+K]+ 409.09826 189.5
[M+H-H2O]+ 353.13236 180.6
[M+HCOO]- 415.13330 205.5
[M+CH3COO]- 429.14895 223.0
[M+Na-2H]- 391.10977 185.4
[M]+ 370.13455 191.7
[M]- 370.13565 191.7
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