CID 3055089

Benzoic acid, 3-amino-5-(aminosulfonyl)-4-(2-(3,4-dimethoxyphenyl)ethyl)-

Structural Information

Molecular Formula
C17H20N2O6S
SMILES
COC1=C(C=C(C=C1)CCC2=C(C=C(C=C2S(=O)(=O)N)C(=O)O)N)OC
InChI
InChI=1S/C17H20N2O6S/c1-24-14-6-4-10(7-15(14)25-2)3-5-12-13(18)8-11(17(20)21)9-16(12)26(19,22)23/h4,6-9H,3,5,18H2,1-2H3,(H,20,21)(H2,19,22,23)
InChIKey
OHAYZVMZWCYAKY-UHFFFAOYSA-N
Compound name
3-amino-4-[2-(3,4-dimethoxyphenyl)ethyl]-5-sulfamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.10422 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.11150 185.7
[M+Na]+ 403.09344 192.4
[M-H]- 379.09694 190.4
[M+NH4]+ 398.13804 196.0
[M+K]+ 419.06738 188.6
[M+H-H2O]+ 363.10148 177.5
[M+HCOO]- 425.10242 201.7
[M+CH3COO]- 439.11807 219.8
[M+Na-2H]- 401.07889 185.2
[M]+ 380.10367 189.7
[M]- 380.10477 189.7
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.