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

6
Patents

241.07727 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.084546 152.1
[M+Na]+ 264.066488 160.2
[M-H]- 240.069994 155.8
[M+NH4]+ 259.111093 170.2
[M+K]+ 280.040428 157.7
[M+H-H2O]+ 224.074530 145.7
[M+HCOO]- 286.075471 170.7
[M+CH3COO]- 300.091121 194.3
[M+Na-2H]- 262.051936 152.2
[M]+ 241.07672142 157.1
[M]- 241.07781858 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

patents stripe