CID 406755

Nsc725035

Structural Information

Molecular Formula
C18H18N2O3S
SMILES
CC1=C(C(=CC=C1)C(=O)NCCC(=O)N)SC(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H18N2O3S/c1-12-6-5-9-14(17(22)20-11-10-15(19)21)16(12)24-18(23)13-7-3-2-4-8-13/h2-9H,10-11H2,1H3,(H2,19,21)(H,20,22)
InChIKey
HBXRQRXJYKGTKF-UHFFFAOYSA-N
Compound name
S-[2-[(3-amino-3-oxopropyl)carbamoyl]-6-methylphenyl] benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

342.10382 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.11110 180.8
[M+Na]+ 365.09304 185.4
[M-H]- 341.09654 186.4
[M+NH4]+ 360.13764 193.2
[M+K]+ 381.06698 180.6
[M+H-H2O]+ 325.10108 172.2
[M+HCOO]- 387.10202 197.9
[M+CH3COO]- 401.11767 214.5
[M+Na-2H]- 363.07849 179.4
[M]+ 342.10327 181.8
[M]- 342.10437 181.8
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