CID 165671169

2111928-00-6

Structural Information

Molecular Formula
C10H13NO2S
SMILES
COC(=O)C(C1=CC=CC=C1SC)N
InChI
InChI=1S/C10H13NO2S/c1-13-10(12)9(11)7-5-3-4-6-8(7)14-2/h3-6,9H,11H2,1-2H3
InChIKey
YSJJKWFLCQSQTE-UHFFFAOYSA-N
Compound name
methyl 2-amino-2-(2-methylsulfanylphenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.0667 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.07398 145.7
[M+Na]+ 234.05592 152.4
[M-H]- 210.05942 149.0
[M+NH4]+ 229.10052 164.4
[M+K]+ 250.02986 150.1
[M+H-H2O]+ 194.06396 139.4
[M+HCOO]- 256.06490 163.4
[M+CH3COO]- 270.08055 187.7
[M+Na-2H]- 232.04137 146.4
[M]+ 211.06615 147.5
[M]- 211.06725 147.5
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.