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]+ 329.080176 168.4
[M+Na]+ 351.062118 172.7
[M-H]- 327.065624 172.0
[M+NH4]+ 346.106723 179.2
[M+K]+ 367.036058 165.4
[M+H-H2O]+ 311.070160 165.6
[M+HCOO]- 373.071101 180.6
[M+CH3COO]- 387.086751 195.5
[M+Na-2H]- 349.047566 171.9
[M]+ 328.07235142 165.5
[M]- 328.07344858 165.5
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.