CID 162383

Masynq

Structural Information

Molecular Formula
C16H15NO5S
SMILES
CC1=C(C(=O)C2=CC=CC=C2C1=O)SC[C@@H](C(=O)O)NC(=O)C
InChI
InChI=1S/C16H15NO5S/c1-8-13(19)10-5-3-4-6-11(10)14(20)15(8)23-7-12(16(21)22)17-9(2)18/h3-6,12H,7H2,1-2H3,(H,17,18)(H,21,22)/t12-/m0/s1
InChIKey
CZCOZSQOAXORPX-LBPRGKRZSA-N
Compound name
(2R)-2-acetamido-3-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

333.0671 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.07438 173.8
[M+Na]+ 356.05632 183.0
[M+NH4]+ 351.10092 179.1
[M+K]+ 372.03026 177.3
[M-H]- 332.05982 173.7
[M+Na-2H]- 354.04177 175.6
[M]+ 333.06655 175.1
[M]- 333.06765 175.1
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

patents stripe