CID 614200

4-tert-butyl-2,6-dinitroaniline

Structural Information

Molecular Formula
C10H13N3O4
SMILES
CC(C)(C)C1=CC(=C(C(=C1)[N+](=O)[O-])N)[N+](=O)[O-]
InChI
InChI=1S/C10H13N3O4/c1-10(2,3)6-4-7(12(14)15)9(11)8(5-6)13(16)17/h4-5H,11H2,1-3H3
InChIKey
CUTHFSYWMSPYOS-UHFFFAOYSA-N
Compound name
4-tert-butyl-2,6-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

5
Patents

239.0906 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.09788 150.1
[M+Na]+ 262.07982 156.6
[M-H]- 238.08332 154.0
[M+NH4]+ 257.12442 165.6
[M+K]+ 278.05376 147.0
[M+H-H2O]+ 222.08786 153.4
[M+HCOO]- 284.08880 174.6
[M+CH3COO]- 298.10445 184.8
[M+Na-2H]- 260.06527 158.6
[M]+ 239.09005 146.5
[M]- 239.09115 146.5
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.