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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.