CID 5743195

Nsc726740

Structural Information

Molecular Formula
C19H20N2O5S
SMILES
C[C@H](C(=O)N)NC(=O)C1=CC=CC=C1SC(=O)C2=C(C(=CC=C2)OC)OC
InChI
InChI=1S/C19H20N2O5S/c1-11(17(20)22)21-18(23)12-7-4-5-10-15(12)27-19(24)13-8-6-9-14(25-2)16(13)26-3/h4-11H,1-3H3,(H2,20,22)(H,21,23)/t11-/m1/s1
InChIKey
YAHNRYJUOJZQFP-LLVKDONJSA-N
Compound name
S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] 2,3-dimethoxybenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.10928 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.11656 190.9
[M+Na]+ 411.09850 194.9
[M-H]- 387.10200 196.6
[M+NH4]+ 406.14310 201.3
[M+K]+ 427.07244 192.2
[M+H-H2O]+ 371.10654 181.9
[M+HCOO]- 433.10748 207.0
[M+CH3COO]- 447.12313 224.1
[M+Na-2H]- 409.08395 187.8
[M]+ 388.10873 194.9
[M]- 388.10983 194.9
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

No patent data available for this compound.