CID 4080766

4-chloro-3-[(dipropylamino)sulfonyl]benzoic acid

Structural Information

Molecular Formula
C13H18ClNO4S
SMILES
CCCN(CCC)S(=O)(=O)C1=C(C=CC(=C1)C(=O)O)Cl
InChI
InChI=1S/C13H18ClNO4S/c1-3-7-15(8-4-2)20(18,19)12-9-10(13(16)17)5-6-11(12)14/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKey
ACDUZLVOHMATPU-UHFFFAOYSA-N
Compound name
4-chloro-3-(dipropylsulfamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

319.0645 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.07178 167.9
[M+Na]+ 342.05372 175.2
[M-H]- 318.05722 171.8
[M+NH4]+ 337.09832 183.5
[M+K]+ 358.02766 171.2
[M+H-H2O]+ 302.06176 162.6
[M+HCOO]- 364.06270 180.2
[M+CH3COO]- 378.07835 205.8
[M+Na-2H]- 340.03917 168.6
[M]+ 319.06395 175.3
[M]- 319.06505 175.3
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.