CID 4152950

Methyl 3-amino-4-tert-butyl-5-nitrobenzoate

Structural Information

Molecular Formula
C12H16N2O4
SMILES
CC(C)(C)C1=C(C=C(C=C1[N+](=O)[O-])C(=O)OC)N
InChI
InChI=1S/C12H16N2O4/c1-12(2,3)10-8(13)5-7(11(15)18-4)6-9(10)14(16)17/h5-6H,13H2,1-4H3
InChIKey
CFKCLNSBUNWXLX-UHFFFAOYSA-N
Compound name
methyl 3-amino-4-tert-butyl-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.11101 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.118286 154.3
[M+Na]+ 275.100228 161.5
[M-H]- 251.103734 158.3
[M+NH4]+ 270.144833 170.8
[M+K]+ 291.074168 156.3
[M+H-H2O]+ 235.108270 153.2
[M+HCOO]- 297.109211 177.5
[M+CH3COO]- 311.124861 191.9
[M+Na-2H]- 273.085676 159.5
[M]+ 252.11046142 154.3
[M]- 252.11155858 154.3
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.