CID 105226

4-chloro-2,5-diisopropoxynitrobenzene

Structural Information

Molecular Formula
C12H16ClNO4
SMILES
CC(C)OC1=CC(=C(C=C1[N+](=O)[O-])OC(C)C)Cl
InChI
InChI=1S/C12H16ClNO4/c1-7(2)17-11-6-10(14(15)16)12(5-9(11)13)18-8(3)4/h5-8H,1-4H3
InChIKey
ANYDHFJLAAOZED-UHFFFAOYSA-N
Compound name
1-chloro-4-nitro-2,5-di(propan-2-yloxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

273.07678 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.08406 158.5
[M+Na]+ 296.06600 166.0
[M-H]- 272.06950 162.3
[M+NH4]+ 291.11060 175.2
[M+K]+ 312.03994 160.0
[M+H-H2O]+ 256.07404 158.2
[M+HCOO]- 318.07498 177.2
[M+CH3COO]- 332.09063 194.5
[M+Na-2H]- 294.05145 161.1
[M]+ 273.07623 163.2
[M]- 273.07733 163.2
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