CID 406762

Nsc725042

Structural Information

Molecular Formula
C19H20N2O3S
SMILES
CC1=C(C(=CC=C1)C(=O)NCCC(=O)N)SC(=O)C2=CC=CC=C2C
InChI
InChI=1S/C19H20N2O3S/c1-12-6-3-4-8-14(12)19(24)25-17-13(2)7-5-9-15(17)18(23)21-11-10-16(20)22/h3-9H,10-11H2,1-2H3,(H2,20,22)(H,21,23)
InChIKey
BJZKIZMHAVWEEY-UHFFFAOYSA-N
Compound name
S-[2-[(3-amino-3-oxopropyl)carbamoyl]-6-methylphenyl] 2-methylbenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

356.11948 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.12676 185.0
[M+Na]+ 379.10870 190.0
[M-H]- 355.11220 190.9
[M+NH4]+ 374.15330 197.1
[M+K]+ 395.08264 185.2
[M+H-H2O]+ 339.11674 176.4
[M+HCOO]- 401.11768 201.8
[M+CH3COO]- 415.13333 218.7
[M+Na-2H]- 377.09415 182.4
[M]+ 356.11893 186.8
[M]- 356.12003 186.8
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