CID 3013503

Nsc725940

Structural Information

Molecular Formula
C15H20N2O3S
SMILES
C[C@@H](C(=O)N)NC(=O)C1=CC=CC=C1SC(=O)C(C)(C)C
InChI
InChI=1S/C15H20N2O3S/c1-9(12(16)18)17-13(19)10-7-5-6-8-11(10)21-14(20)15(2,3)4/h5-9H,1-4H3,(H2,16,18)(H,17,19)/t9-/m0/s1
InChIKey
BZNDQHRJLMNQRW-VIFPVBQESA-N
Compound name
S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

308.11948 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.12676 173.0
[M+Na]+ 331.10870 176.8
[M-H]- 307.11220 175.6
[M+NH4]+ 326.15330 187.1
[M+K]+ 347.08264 174.4
[M+H-H2O]+ 291.11674 166.1
[M+HCOO]- 353.11768 187.1
[M+CH3COO]- 367.13333 209.0
[M+Na-2H]- 329.09415 170.8
[M]+ 308.11893 173.9
[M]- 308.12003 173.9
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

No patent data available for this compound.