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
1
Annotation Hits

0
References

44
Patents

227.06161 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.06889 147.7
[M+Na]+ 250.05083 155.7
[M-H]- 226.05433 150.1
[M+NH4]+ 245.09543 165.5
[M+K]+ 266.02477 152.5
[M+H-H2O]+ 210.05887 141.7
[M+HCOO]- 272.05981 165.1
[M+CH3COO]- 286.07546 189.5
[M+Na-2H]- 248.03628 147.9
[M]+ 227.06106 150.5
[M]- 227.06216 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