CID 2404270

1-(2,3,5,6-tetramethylbenzenesulfonyl)piperidine-4-carboxylic acid

Structural Information

Molecular Formula
C16H23NO4S
SMILES
CC1=CC(=C(C(=C1C)S(=O)(=O)N2CCC(CC2)C(=O)O)C)C
InChI
InChI=1S/C16H23NO4S/c1-10-9-11(2)13(4)15(12(10)3)22(20,21)17-7-5-14(6-8-17)16(18)19/h9,14H,5-8H2,1-4H3,(H,18,19)
InChIKey
JDZUJZPRQPGONL-UHFFFAOYSA-N
Compound name
1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.13477 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.14205 172.7
[M+Na]+ 348.12399 179.8
[M-H]- 324.12749 176.8
[M+NH4]+ 343.16859 185.7
[M+K]+ 364.09793 175.8
[M+H-H2O]+ 308.13203 166.0
[M+HCOO]- 370.13297 182.9
[M+CH3COO]- 384.14862 206.3
[M+Na-2H]- 346.10944 170.6
[M]+ 325.13422 173.8
[M]- 325.13532 173.8
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

No patent data available for this compound.