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

53
Patents

258.04074 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.048016 156.0
[M+Na]+ 281.029958 163.6
[M-H]- 257.033464 160.0
[M+NH4]+ 276.074563 172.1
[M+K]+ 297.003898 153.0
[M+H-H2O]+ 241.038000 160.8
[M+HCOO]- 303.038941 175.7
[M+CH3COO]- 317.054591 184.9
[M+Na-2H]- 279.015406 164.0
[M]+ 258.04019142 156.3
[M]- 258.04128858 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