CID 3749198

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

Structural Information

Molecular Formula
C13H16N2O6S
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)N2CCC(CC2)C(=O)O
InChI
InChI=1S/C13H16N2O6S/c1-9-2-3-11(15(18)19)8-12(9)22(20,21)14-6-4-10(5-7-14)13(16)17/h2-3,8,10H,4-7H2,1H3,(H,16,17)
InChIKey
UTHZMNVYGRPBNC-UHFFFAOYSA-N
Compound name
1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.0729 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.08018 165.6
[M+Na]+ 351.06212 175.4
[M+NH4]+ 346.10672 170.5
[M+K]+ 367.03606 173.5
[M-H]- 327.06562 166.8
[M+Na-2H]- 349.04757 169.3
[M]+ 328.07235 167.3
[M]- 328.07345 167.3
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.