CID 406005

Nsc723857

Structural Information

Molecular Formula
C18H18N2O4S
SMILES
COC1=CC=C(C=C1)C(=O)SC2=CC=CC=C2C(=O)NCCC(=O)N
InChI
InChI=1S/C18H18N2O4S/c1-24-13-8-6-12(7-9-13)18(23)25-15-5-3-2-4-14(15)17(22)20-11-10-16(19)21/h2-9H,10-11H2,1H3,(H2,19,21)(H,20,22)
InChIKey
MEOMUHPXMNIITM-UHFFFAOYSA-N
Compound name
S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-methoxybenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

358.09872 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.10600 183.7
[M+Na]+ 381.08794 188.0
[M-H]- 357.09144 189.4
[M+NH4]+ 376.13254 195.4
[M+K]+ 397.06188 184.0
[M+H-H2O]+ 341.09598 174.9
[M+HCOO]- 403.09692 201.1
[M+CH3COO]- 417.11257 216.7
[M+Na-2H]- 379.07339 182.6
[M]+ 358.09817 186.2
[M]- 358.09927 186.2
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

patents stripe