CID 2273780

Benzoic acid, 3,5-dinitro-, sodium salt

Structural Information

Molecular Formula
C18H19ClN2O4S
SMILES
COC1=C(C=C(C=C1)N(CC(=O)NCC=C)S(=O)(=O)C2=CC=CC=C2)Cl
InChI
InChI=1S/C18H19ClN2O4S/c1-3-11-20-18(22)13-21(14-9-10-17(25-2)16(19)12-14)26(23,24)15-7-5-4-6-8-15/h3-10,12H,1,11,13H2,2H3,(H,20,22)
InChIKey
ZXEBYRNQCFHRTN-UHFFFAOYSA-N
Compound name
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-prop-2-enylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.0754 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.08268 189.3
[M+Na]+ 417.06462 195.7
[M-H]- 393.06812 197.2
[M+NH4]+ 412.10922 201.6
[M+K]+ 433.03856 190.6
[M+H-H2O]+ 377.07266 181.6
[M+HCOO]- 439.07360 204.1
[M+CH3COO]- 453.08925 222.5
[M+Na-2H]- 415.05007 191.3
[M]+ 394.07485 196.4
[M]- 394.07595 196.4
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.