CID 3018231

4-amino-5-(ethylthio)-2-methoxybenzoic acid

Structural Information

Molecular Formula
C10H13NO3S
SMILES
CCSC1=C(C=C(C(=C1)C(=O)O)OC)N
InChI
InChI=1S/C10H13NO3S/c1-3-15-9-4-6(10(12)13)8(14-2)5-7(9)11/h4-5H,3,11H2,1-2H3,(H,12,13)
InChIKey
BVCKAIGDWABZIE-UHFFFAOYSA-N
Compound name
4-amino-5-ethylsulfanyl-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

52
Patents

227.06161 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.068886 147.7
[M+Na]+ 250.050828 155.7
[M-H]- 226.054334 150.1
[M+NH4]+ 245.095433 165.5
[M+K]+ 266.024768 152.5
[M+H-H2O]+ 210.058870 141.7
[M+HCOO]- 272.059811 165.1
[M+CH3COO]- 286.075461 189.5
[M+Na-2H]- 248.036276 147.9
[M]+ 227.06106142 150.5
[M]- 227.06215858 150.5
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

patents stripe