CID 46937087

Ns00070367

Structural Information

Molecular Formula
C13H18N2O5
SMILES
CCCCC[C@H](C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O
InChI
InChI=1S/C13H18N2O5/c1-3-4-5-6-9(2)11-7-10(14(17)18)8-12(13(11)16)15(19)20/h7-9,16H,3-6H2,1-2H3/t9-/m0/s1
InChIKey
RROCMCBQTUYDSD-VIFPVBQESA-N
Compound name
2-[(2S)-heptan-2-yl]-4,6-dinitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

282.12158 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.128856 165.9
[M+Na]+ 305.110798 170.7
[M-H]- 281.114304 168.0
[M+NH4]+ 300.155403 179.2
[M+K]+ 321.084738 160.4
[M+H-H2O]+ 265.118840 168.3
[M+HCOO]- 327.119781 188.2
[M+CH3COO]- 341.135431 190.4
[M+Na-2H]- 303.096246 170.2
[M]+ 282.12103142 164.5
[M]- 282.12212858 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

patents stripe