CID 77577

2,3-dimethyl-2,3-dinitrobutane

Structural Information

Molecular Formula
C6H12N2O4
SMILES
CC(C)(C(C)(C)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6H12N2O4/c1-5(2,7(9)10)6(3,4)8(11)12/h1-4H3
InChIKey
DWCLXOREGBLXTD-UHFFFAOYSA-N
Compound name
2,3-dimethyl-2,3-dinitrobutane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

11
References

640
Patents

176.07971 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.086986 135.9
[M+Na]+ 199.068928 142.5
[M-H]- 175.072434 137.0
[M+NH4]+ 194.113533 168.2
[M+K]+ 215.042868 135.2
[M+H-H2O]+ 159.076970 141.5
[M+HCOO]- 221.077911 183.0
[M+CH3COO]- 235.093561 171.4
[M+Na-2H]- 197.054376 147.7
[M]+ 176.07916142 133.8
[M]- 176.08025858 133.8
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