CID 60708819

1339344-80-7

Structural Information

Molecular Formula
C8H10N2O3S2
SMILES
CC(C(=O)N)SC1=NC(=CS1)CC(=O)O
InChI
InChI=1S/C8H10N2O3S2/c1-4(7(9)13)15-8-10-5(3-14-8)2-6(11)12/h3-4H,2H2,1H3,(H2,9,13)(H,11,12)
InChIKey
CZCLGVJSUPIPGF-UHFFFAOYSA-N
Compound name
2-[2-(1-amino-1-oxopropan-2-yl)sulfanyl-1,3-thiazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.01329 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.020566 151.9
[M+Na]+ 269.002508 158.6
[M-H]- 245.006014 152.3
[M+NH4]+ 264.047113 168.7
[M+K]+ 284.976448 155.0
[M+H-H2O]+ 229.010550 145.8
[M+HCOO]- 291.011491 161.7
[M+CH3COO]- 305.027141 189.4
[M+Na-2H]- 266.987956 148.5
[M]+ 246.01274142 153.5
[M]- 246.01383858 153.5
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.