CID 60877671

Methyl 3-[(3-aminophenyl)sulfanyl]propanoate

Structural Information

Molecular Formula
C10H13NO2S
SMILES
COC(=O)CCSC1=CC=CC(=C1)N
InChI
InChI=1S/C10H13NO2S/c1-13-10(12)5-6-14-9-4-2-3-8(11)7-9/h2-4,7H,5-6,11H2,1H3
InChIKey
ODZFEJLYYXIBSF-UHFFFAOYSA-N
Compound name
methyl 3-(3-aminophenyl)sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.0667 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.073976 145.3
[M+Na]+ 234.055918 152.3
[M-H]- 210.059424 148.5
[M+NH4]+ 229.100523 164.1
[M+K]+ 250.029858 149.4
[M+H-H2O]+ 194.063960 138.9
[M+HCOO]- 256.064901 164.1
[M+CH3COO]- 270.080551 186.8
[M+Na-2H]- 232.041366 147.1
[M]+ 211.06615142 147.7
[M]- 211.06724858 147.7
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.