CID 406001

Nsc723853

Structural Information

Molecular Formula
C18H18N2O4S
SMILES
COC1=CC=CC=C1C(=O)SC2=CC=CC=C2C(=O)NCCC(=O)N
InChI
InChI=1S/C18H18N2O4S/c1-24-14-8-4-2-6-12(14)18(23)25-15-9-5-3-7-13(15)17(22)20-11-10-16(19)21/h2-9H,10-11H2,1H3,(H2,19,21)(H,20,22)
InChIKey
CSCLYSSPNDYIGP-UHFFFAOYSA-N
Compound name
S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-methoxybenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
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

literature stripe

Patent stripe

patents stripe