CID 3861246

1-(2-chloro-5-nitrobenzenesulfonyl)piperidine-4-carboxylic acid

Structural Information

Molecular Formula
C12H13ClN2O6S
SMILES
C1CN(CCC1C(=O)O)S(=O)(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C12H13ClN2O6S/c13-10-2-1-9(15(18)19)7-11(10)22(20,21)14-5-3-8(4-6-14)12(16)17/h1-2,7-8H,3-6H2,(H,16,17)
InChIKey
ITHNGHSSVLLIAR-UHFFFAOYSA-N
Compound name
1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.01828 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.02556 169.5
[M+Na]+ 371.00750 174.5
[M-H]- 347.01100 173.2
[M+NH4]+ 366.05210 180.3
[M+K]+ 386.98144 166.3
[M+H-H2O]+ 331.01554 168.0
[M+HCOO]- 393.01648 177.5
[M+CH3COO]- 407.03213 196.3
[M+Na-2H]- 368.99295 173.1
[M]+ 348.01773 168.3
[M]- 348.01883 168.3
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.