CID 53393143

Methyl 2-amino-5-(methylsulfonyl)benzoate

Structural Information

Molecular Formula
C9H11NO4S
SMILES
COC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)N
InChI
InChI=1S/C9H11NO4S/c1-14-9(11)7-5-6(15(2,12)13)3-4-8(7)10/h3-5H,10H2,1-2H3
InChIKey
DAJZKEMUMLYMDA-UHFFFAOYSA-N
Compound name
methyl 2-amino-5-methylsulfonylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

229.04088 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.04816 146.0
[M+Na]+ 252.03010 154.8
[M-H]- 228.03360 149.9
[M+NH4]+ 247.07470 164.1
[M+K]+ 268.00404 152.5
[M+H-H2O]+ 212.03814 140.2
[M+HCOO]- 274.03908 164.3
[M+CH3COO]- 288.05473 188.0
[M+Na-2H]- 250.01555 148.8
[M]+ 229.04033 149.4
[M]- 229.04143 149.4
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