CID 614200

Aniline, 4-tert-butyl-2,6-dinitro-

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

1
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

literature stripe

Patent stripe

patents stripe