CID 616897

2,4-bis(tert-butyl)-6-nitrophenol

Structural Information

Molecular Formula
C14H21NO3
SMILES
CC(C)(C)C1=CC(=C(C(=C1)[N+](=O)[O-])O)C(C)(C)C
InChI
InChI=1S/C14H21NO3/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(8-9)15(17)18/h7-8,16H,1-6H3
InChIKey
GVKJWGRAPDVEMC-UHFFFAOYSA-N
Compound name
2,4-ditert-butyl-6-nitrophenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

302
Patents

251.15215 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.15943 156.5
[M+Na]+ 274.14137 164.0
[M-H]- 250.14487 159.7
[M+NH4]+ 269.18597 173.4
[M+K]+ 290.11531 158.0
[M+H-H2O]+ 234.14941 156.6
[M+HCOO]- 296.15035 176.3
[M+CH3COO]- 310.16600 189.7
[M+Na-2H]- 272.12682 163.3
[M]+ 251.15160 156.8
[M]- 251.15270 156.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe