CID 44847

4,6-dinitro-o-cresol butyrate

Structural Information

Molecular Formula
C11H12N2O6
SMILES
CCCC(=O)OC1=C(C=C(C=C1C)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C11H12N2O6/c1-3-4-10(14)19-11-7(2)5-8(12(15)16)6-9(11)13(17)18/h5-6H,3-4H2,1-2H3
InChIKey
GQHIYWICVGCZRB-UHFFFAOYSA-N
Compound name
(2-methyl-4,6-dinitrophenyl) butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.06955 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.07683 158.7
[M+Na]+ 291.05877 164.9
[M-H]- 267.06227 162.6
[M+NH4]+ 286.10337 173.2
[M+K]+ 307.03271 155.9
[M+H-H2O]+ 251.06681 161.1
[M+HCOO]- 313.06775 183.5
[M+CH3COO]- 327.08340 187.5
[M+Na-2H]- 289.04422 164.7
[M]+ 268.06900 158.9
[M]- 268.07010 158.9
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.