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

13
Patents

282.12158 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.12886 165.9
[M+Na]+ 305.11080 170.7
[M-H]- 281.11430 168.0
[M+NH4]+ 300.15540 179.2
[M+K]+ 321.08474 160.4
[M+H-H2O]+ 265.11884 168.3
[M+HCOO]- 327.11978 188.2
[M+CH3COO]- 341.13543 190.4
[M+Na-2H]- 303.09625 170.2
[M]+ 282.12103 164.5
[M]- 282.12213 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