CID 77691

4074-25-3

Structural Information

Molecular Formula
C18H29NO2
SMILES
CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)[N+](=O)[O-])C(C)(C)C
InChI
InChI=1S/C18H29NO2/c1-16(2,3)12-10-13(17(4,5)6)15(19(20)21)14(11-12)18(7,8)9/h10-11H,1-9H3
InChIKey
IMDZOFHRUMJNQR-UHFFFAOYSA-N
Compound name
1,3,5-tritert-butyl-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

37
Patents

291.21982 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.22710 168.7
[M+Na]+ 314.20904 175.7
[M-H]- 290.21254 173.2
[M+NH4]+ 309.25364 185.1
[M+K]+ 330.18298 169.8
[M+H-H2O]+ 274.21708 168.9
[M+HCOO]- 336.21802 187.1
[M+CH3COO]- 350.23367 202.4
[M+Na-2H]- 312.19449 175.5
[M]+ 291.21927 170.4
[M]- 291.22037 170.4
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