CID 3700881

Methyl 4-tert-butyl-3,5-dinitrobenzoate

Structural Information

Molecular Formula
C12H14N2O6
SMILES
CC(C)(C)C1=C(C=C(C=C1[N+](=O)[O-])C(=O)OC)[N+](=O)[O-]
InChI
InChI=1S/C12H14N2O6/c1-12(2,3)10-8(13(16)17)5-7(11(15)20-4)6-9(10)14(18)19/h5-6H,1-4H3
InChIKey
VPPPGGOGBHVDEP-UHFFFAOYSA-N
Compound name
methyl 4-tert-butyl-3,5-dinitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

282.08517 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.09245 160.9
[M+Na]+ 305.07439 167.3
[M-H]- 281.07789 165.2
[M+NH4]+ 300.11899 178.7
[M+K]+ 321.04833 158.6
[M+H-H2O]+ 265.08243 164.1
[M+HCOO]- 327.08337 192.1
[M+CH3COO]- 341.09902 189.8
[M+Na-2H]- 303.05984 168.5
[M]+ 282.08462 160.9
[M]- 282.08572 160.9
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

patents stripe