CID 3736212

2-tert-butyl-4-methyl-6-nitrophenol

Structural Information

Molecular Formula
C11H15NO3
SMILES
CC1=CC(=C(C(=C1)[N+](=O)[O-])O)C(C)(C)C
InChI
InChI=1S/C11H15NO3/c1-7-5-8(11(2,3)4)10(13)9(6-7)12(14)15/h5-6,13H,1-4H3
InChIKey
NLRFBTUMGBHDRH-UHFFFAOYSA-N
Compound name
2-tert-butyl-4-methyl-6-nitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

209.1052 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.112476 144.0
[M+Na]+ 232.094418 152.3
[M-H]- 208.097924 147.3
[M+NH4]+ 227.139023 162.4
[M+K]+ 248.068358 146.4
[M+H-H2O]+ 192.102460 144.0
[M+HCOO]- 254.103401 166.4
[M+CH3COO]- 268.119051 180.9
[M+Na-2H]- 230.079866 150.9
[M]+ 209.10465142 143.8
[M]- 209.10574858 143.8
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