CID 75176

4-tert-butyl-2,6-dinitrochlorobenzene

Structural Information

Molecular Formula
C10H11ClN2O4
SMILES
CC(C)(C)C1=CC(=C(C(=C1)[N+](=O)[O-])Cl)[N+](=O)[O-]
InChI
InChI=1S/C10H11ClN2O4/c1-10(2,3)6-4-7(12(14)15)9(11)8(5-6)13(16)17/h4-5H,1-3H3
InChIKey
FRFMLDNFLXIDSH-UHFFFAOYSA-N
Compound name
5-tert-butyl-2-chloro-1,3-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

258.04074 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.04802 156.0
[M+Na]+ 281.02996 163.6
[M-H]- 257.03346 160.0
[M+NH4]+ 276.07456 172.1
[M+K]+ 297.00390 153.0
[M+H-H2O]+ 241.03800 160.8
[M+HCOO]- 303.03894 175.7
[M+CH3COO]- 317.05459 184.9
[M+Na-2H]- 279.01541 164.0
[M]+ 258.04019 156.3
[M]- 258.04129 156.3
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

patents stripe