CID 21119776

Hexanoic acid,6-[methyl[(3-nitrophenyl)sulfonyl]amino]-

Structural Information

Molecular Formula
C13H18N2O6S
SMILES
CN(CCCCCC(=O)O)S(=O)(=O)C1=CC=CC(=C1)[N+](=O)[O-]
InChI
InChI=1S/C13H18N2O6S/c1-14(9-4-2-3-8-13(16)17)22(20,21)12-7-5-6-11(10-12)15(18)19/h5-7,10H,2-4,8-9H2,1H3,(H,16,17)
InChIKey
FNZCXSFVSXSDFY-UHFFFAOYSA-N
Compound name
6-[methyl-(3-nitrophenyl)sulfonylamino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.08856 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.095836 171.2
[M+Na]+ 353.077778 174.9
[M-H]- 329.081284 174.1
[M+NH4]+ 348.122383 183.6
[M+K]+ 369.051718 168.7
[M+H-H2O]+ 313.085820 168.3
[M+HCOO]- 375.086761 188.7
[M+CH3COO]- 389.102411 201.5
[M+Na-2H]- 351.063226 175.3
[M]+ 330.08801142 173.9
[M]- 330.08910858 173.9
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.