CID 107046

2-sec-butyl-5-nitrobenzyl methyl ether

Structural Information

Molecular Formula
C12H17NO3
SMILES
CCC(C)C1=C(C=C(C=C1)[N+](=O)[O-])COC
InChI
InChI=1S/C12H17NO3/c1-4-9(2)12-6-5-11(13(14)15)7-10(12)8-16-3/h5-7,9H,4,8H2,1-3H3
InChIKey
CKYQQSJXQJDXNK-UHFFFAOYSA-N
Compound name
1-butan-2-yl-2-(methoxymethyl)-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.12085 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.12813 150.5
[M+Na]+ 246.11007 157.1
[M-H]- 222.11357 154.3
[M+NH4]+ 241.15467 168.4
[M+K]+ 262.08401 151.8
[M+H-H2O]+ 206.11811 149.0
[M+HCOO]- 268.11905 174.5
[M+CH3COO]- 282.13470 186.8
[M+Na-2H]- 244.09552 155.3
[M]+ 223.12030 152.0
[M]- 223.12140 152.0
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.