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 168.4
[M+Na]+ 351.06212 172.7
[M-H]- 327.06562 172.0
[M+NH4]+ 346.10672 179.2
[M+K]+ 367.03606 165.4
[M+H-H2O]+ 311.07016 165.6
[M+HCOO]- 373.07110 180.6
[M+CH3COO]- 387.08675 195.5
[M+Na-2H]- 349.04757 171.9
[M]+ 328.07235 165.5
[M]- 328.07345 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.