CID 208868

85844-91-3

Structural Information

Molecular Formula
C13H17ClN2O7S
SMILES
COC1=C(C=C(C(=C1)[N+](=O)[O-])Cl)S(=O)(=O)NCCCCCC(=O)O
InChI
InChI=1S/C13H17ClN2O7S/c1-23-11-8-10(16(19)20)9(14)7-12(11)24(21,22)15-6-4-2-3-5-13(17)18/h7-8,15H,2-6H2,1H3,(H,17,18)
InChIKey
XYSHWISBMPZONQ-UHFFFAOYSA-N
Compound name
6-[(5-chloro-2-methoxy-4-nitrophenyl)sulfonylamino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.0445 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.05178 178.6
[M+Na]+ 403.03372 183.5
[M-H]- 379.03722 180.6
[M+NH4]+ 398.07832 189.5
[M+K]+ 419.00766 175.3
[M+H-H2O]+ 363.04176 177.3
[M+HCOO]- 425.04270 191.3
[M+CH3COO]- 439.05835 206.5
[M+Na-2H]- 401.01917 182.3
[M]+ 380.04395 184.1
[M]- 380.04505 184.1
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.