CID 4911

Probenecid

Structural Information

Molecular Formula
C13H19NO4S
SMILES
CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)
InChIKey
DBABZHXKTCFAPX-UHFFFAOYSA-N
Compound name
4-(dipropylsulfamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

3836
References

62776
Patents

285.1035 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.110776 163.6
[M+Na]+ 308.092718 169.4
[M-H]- 284.096224 167.0
[M+NH4]+ 303.137323 179.3
[M+K]+ 324.066658 167.1
[M+H-H2O]+ 268.100760 156.9
[M+HCOO]- 330.101701 180.3
[M+CH3COO]- 344.117351 200.9
[M+Na-2H]- 306.078166 165.2
[M]+ 285.10295142 168.6
[M]- 285.10404858 168.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe