CID 4088900

4-(4-chloro-benzenesulfonyl)-4-cyano-heptanedioic acid

Structural Information

Molecular Formula
C14H14ClNO6S
SMILES
C1=CC(=CC=C1S(=O)(=O)C(CCC(=O)O)(CCC(=O)O)C#N)Cl
InChI
InChI=1S/C14H14ClNO6S/c15-10-1-3-11(4-2-10)23(21,22)14(9-16,7-5-12(17)18)8-6-13(19)20/h1-4H,5-8H2,(H,17,18)(H,19,20)
InChIKey
LDBNAVPGDFJTLO-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)sulfonyl-4-cyanoheptanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

359.02304 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.03032 186.6
[M+Na]+ 382.01226 194.8
[M-H]- 358.01576 188.0
[M+NH4]+ 377.05686 197.7
[M+K]+ 397.98620 190.6
[M+H-H2O]+ 342.02030 175.7
[M+HCOO]- 404.02124 191.6
[M+CH3COO]- 418.03689 212.7
[M+Na-2H]- 379.99771 187.1
[M]+ 359.02249 186.8
[M]- 359.02359 186.8
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