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]+ 253.11829 154.3
[M+Na]+ 275.10023 161.5
[M-H]- 251.10373 158.3
[M+NH4]+ 270.14483 170.8
[M+K]+ 291.07417 156.3
[M+H-H2O]+ 235.10827 153.2
[M+HCOO]- 297.10921 177.5
[M+CH3COO]- 311.12486 191.9
[M+Na-2H]- 273.08568 159.5
[M]+ 252.11046 154.3
[M]- 252.11156 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.