CID 44203174

Methyl 4-amino-5-(ethylthio)-2-methoxybenzoate

Structural Information

Molecular Formula
C11H15NO3S
SMILES
CCSC1=C(C=C(C(=C1)C(=O)OC)OC)N
InChI
InChI=1S/C11H15NO3S/c1-4-16-10-5-7(11(13)15-3)9(14-2)6-8(10)12/h5-6H,4,12H2,1-3H3
InChIKey
NLBWZSGIHPCZBG-UHFFFAOYSA-N
Compound name
methyl 4-amino-5-ethylsulfanyl-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.07727 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.08455 152.1
[M+Na]+ 264.06649 160.2
[M-H]- 240.06999 155.8
[M+NH4]+ 259.11109 170.2
[M+K]+ 280.04043 157.7
[M+H-H2O]+ 224.07453 145.7
[M+HCOO]- 286.07547 170.7
[M+CH3COO]- 300.09112 194.3
[M+Na-2H]- 262.05194 152.2
[M]+ 241.07672 157.1
[M]- 241.07782 157.1
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.