CID 82008069

1557324-26-1

Structural Information

Molecular Formula
C10H13NO2S
SMILES
CCSC1=C(C=CC(=C1)C(=O)OC)N
InChI
InChI=1S/C10H13NO2S/c1-3-14-9-6-7(10(12)13-2)4-5-8(9)11/h4-6H,3,11H2,1-2H3
InChIKey
BKSIEBMZZMWFRG-UHFFFAOYSA-N
Compound name
methyl 4-amino-3-ethylsulfanylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.0667 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.07398 144.8
[M+Na]+ 234.05592 152.7
[M-H]- 210.05942 148.4
[M+NH4]+ 229.10052 164.0
[M+K]+ 250.02986 149.9
[M+H-H2O]+ 194.06396 138.7
[M+HCOO]- 256.06490 163.6
[M+CH3COO]- 270.08055 187.9
[M+Na-2H]- 232.04137 146.0
[M]+ 211.06615 147.6
[M]- 211.06725 147.6
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.