CID 404018

Nsc720074

Structural Information

Molecular Formula
C14H19N3O3S
SMILES
C[C@@H](C(=O)N)NC(=O)C1=CC=CC=C1SC(=O)NC(C)C
InChI
InChI=1S/C14H19N3O3S/c1-8(2)16-14(20)21-11-7-5-4-6-10(11)13(19)17-9(3)12(15)18/h4-9H,1-3H3,(H2,15,18)(H,16,20)(H,17,19)/t9-/m0/s1
InChIKey
MSMFSBYTEFOSAX-VIFPVBQESA-N
Compound name
S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-propan-2-ylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

309.11472 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.12200 173.5
[M+Na]+ 332.10394 176.1
[M-H]- 308.10744 175.8
[M+NH4]+ 327.14854 186.9
[M+K]+ 348.07788 174.0
[M+H-H2O]+ 292.11198 165.6
[M+HCOO]- 354.11292 189.2
[M+CH3COO]- 368.12857 212.0
[M+Na-2H]- 330.08939 170.1
[M]+ 309.11417 173.1
[M]- 309.11527 173.1
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