CID 99194

17317-16-7

Structural Information

Molecular Formula
C13H15ClN2O6
SMILES
CC1=C(C=C(C(=C1[N+](=O)[O-])OC(=O)CCl)C(C)(C)C)[N+](=O)[O-]
InChI
InChI=1S/C13H15ClN2O6/c1-7-9(15(18)19)5-8(13(2,3)4)12(11(7)16(20)21)22-10(17)6-14/h5H,6H2,1-4H3
InChIKey
JRKZLGWGNZPRNC-UHFFFAOYSA-N
Compound name
(6-tert-butyl-3-methyl-2,4-dinitrophenyl) 2-chloroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.06186 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.06914 173.0
[M+Na]+ 353.05108 179.7
[M-H]- 329.05458 176.9
[M+NH4]+ 348.09568 188.6
[M+K]+ 369.02502 169.5
[M+H-H2O]+ 313.05912 177.3
[M+HCOO]- 375.06006 201.0
[M+CH3COO]- 389.07571 197.6
[M+Na-2H]- 351.03653 178.7
[M]+ 330.06131 175.7
[M]- 330.06241 175.7
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.