CID 4139852

2-chloroethyl 2,4-dinitrobenzenesulfonate

Structural Information

Molecular Formula
C8H7ClN2O7S
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)OCCCl
InChI
InChI=1S/C8H7ClN2O7S/c9-3-4-18-19(16,17)8-2-1-6(10(12)13)5-7(8)11(14)15/h1-2,5H,3-4H2
InChIKey
ITMCKRNFXSQMNV-UHFFFAOYSA-N
Compound name
2-chloroethyl 2,4-dinitrobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.96625 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.97353 162.3
[M+Na]+ 332.95547 168.1
[M-H]- 308.95897 166.0
[M+NH4]+ 328.00007 175.4
[M+K]+ 348.92941 157.0
[M+H-H2O]+ 292.96351 165.8
[M+HCOO]- 354.96445 177.9
[M+CH3COO]- 368.98010 186.2
[M+Na-2H]- 330.94092 170.5
[M]+ 309.96570 164.5
[M]- 309.96680 164.5
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.