CID 2729254

4-benzenesulfonyl-4-cyano-heptanedioic acid

Structural Information

Molecular Formula
C14H15NO6S
SMILES
C1=CC=C(C=C1)S(=O)(=O)C(CCC(=O)O)(CCC(=O)O)C#N
InChI
InChI=1S/C14H15NO6S/c15-10-14(8-6-12(16)17,9-7-13(18)19)22(20,21)11-4-2-1-3-5-11/h1-5H,6-9H2,(H,16,17)(H,18,19)
InChIKey
WFGSBNCFCXTORW-UHFFFAOYSA-N
Compound name
4-(benzenesulfonyl)-4-cyanoheptanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

325.062 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.06928 184.0
[M+Na]+ 348.05122 190.6
[M-H]- 324.05472 184.6
[M+NH4]+ 343.09582 195.0
[M+K]+ 364.02516 187.9
[M+H-H2O]+ 308.05926 171.5
[M+HCOO]- 370.06020 192.7
[M+CH3COO]- 384.07585 208.3
[M+Na-2H]- 346.03667 184.8
[M]+ 325.06145 181.8
[M]- 325.06255 181.8
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