CID 3070110

Butanoic acid, 4-(((5-chloro-2-methoxy-4-nitrophenyl)sulfonyl)amino)-

Structural Information

Molecular Formula
C11H13ClN2O7S
SMILES
COC1=C(C=C(C(=C1)[N+](=O)[O-])Cl)S(=O)(=O)NCCCC(=O)O
InChI
InChI=1S/C11H13ClN2O7S/c1-21-9-6-8(14(17)18)7(12)5-10(9)22(19,20)13-4-2-3-11(15)16/h5-6,13H,2-4H2,1H3,(H,15,16)
InChIKey
ISUOIEGTMWMFIW-UHFFFAOYSA-N
Compound name
4-[(5-chloro-2-methoxy-4-nitrophenyl)sulfonylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.0132 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.02048 169.4
[M+Na]+ 375.00242 175.3
[M-H]- 351.00592 171.9
[M+NH4]+ 370.04702 181.5
[M+K]+ 390.97636 167.5
[M+H-H2O]+ 335.01046 168.6
[M+HCOO]- 397.01140 182.8
[M+CH3COO]- 411.02705 200.6
[M+Na-2H]- 372.98787 174.0
[M]+ 352.01265 174.3
[M]- 352.01375 174.3
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.