CID 3013492

S-[2-[[(1s)-1-carbamoyl-2-methyl-propyl]carbamoyl]phenyl] 2,2-dimethylpropanethioate

Structural Information

Molecular Formula
C17H24N2O3S
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)C1=CC=CC=C1SC(=O)C(C)(C)C
InChI
InChI=1S/C17H24N2O3S/c1-10(2)13(14(18)20)19-15(21)11-8-6-7-9-12(11)23-16(22)17(3,4)5/h6-10,13H,1-5H3,(H2,18,20)(H,19,21)/t13-/m0/s1
InChIKey
AZFFBJNXXBUFFO-ZDUSSCGKSA-N
Compound name
S-[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.15076 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.15804 181.2
[M+Na]+ 359.13998 183.9
[M-H]- 335.14348 183.4
[M+NH4]+ 354.18458 194.1
[M+K]+ 375.11392 181.7
[M+H-H2O]+ 319.14802 174.1
[M+HCOO]- 381.14896 193.6
[M+CH3COO]- 395.16461 215.9
[M+Na-2H]- 357.12543 177.2
[M]+ 336.15021 182.3
[M]- 336.15131 182.3
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.