CID 97069

40655-37-6

Structural Information

Molecular Formula
C12H16N2O3
SMILES
CC(=O)NC1=C(C=C(C=C1)C(C)(C)C)[N+](=O)[O-]
InChI
InChI=1S/C12H16N2O3/c1-8(15)13-10-6-5-9(12(2,3)4)7-11(10)14(16)17/h5-7H,1-4H3,(H,13,15)
InChIKey
ZKEOXGOYGVYZJN-UHFFFAOYSA-N
Compound name
N-(4-tert-butyl-2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

20
Patents

236.11609 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.123366 151.3
[M+Na]+ 259.105308 157.9
[M-H]- 235.108814 155.5
[M+NH4]+ 254.149913 168.5
[M+K]+ 275.079248 152.4
[M+H-H2O]+ 219.113350 150.3
[M+HCOO]- 281.114291 175.1
[M+CH3COO]- 295.129941 189.3
[M+Na-2H]- 257.090756 157.9
[M]+ 236.11554142 150.7
[M]- 236.11663858 150.7
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