CID 405980

Nsc723835

Structural Information

Molecular Formula
C15H20N2O3S
SMILES
CC(C)(C)C(=O)SC1=CC=CC(=C1)C(=O)NCCC(=O)N
InChI
InChI=1S/C15H20N2O3S/c1-15(2,3)14(20)21-11-6-4-5-10(9-11)13(19)17-8-7-12(16)18/h4-6,9H,7-8H2,1-3H3,(H2,16,18)(H,17,19)
InChIKey
PWENIVXKXFBEPD-UHFFFAOYSA-N
Compound name
S-[3-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

308.11948 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.12676 173.4
[M+Na]+ 331.10870 177.5
[M-H]- 307.11220 175.9
[M+NH4]+ 326.15330 187.6
[M+K]+ 347.08264 174.4
[M+H-H2O]+ 291.11674 166.3
[M+HCOO]- 353.11768 188.5
[M+CH3COO]- 367.13333 208.1
[M+Na-2H]- 329.09415 172.3
[M]+ 308.11893 174.9
[M]- 308.12003 174.9
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