CID 31076

2-chloro-2-nitrobutane

Structural Information

Molecular Formula
C4H8ClNO2
SMILES
CCC(C)([N+](=O)[O-])Cl
InChI
InChI=1S/C4H8ClNO2/c1-3-4(2,5)6(7)8/h3H2,1-2H3
InChIKey
LOLZOITWNMWSFG-UHFFFAOYSA-N
Compound name
2-chloro-2-nitrobutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

137.02435 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.031626 124.8
[M+Na]+ 160.013568 133.2
[M-H]- 136.017074 125.5
[M+NH4]+ 155.058173 146.9
[M+K]+ 175.987508 128.1
[M+H-H2O]+ 120.021610 127.0
[M+HCOO]- 182.022551 144.6
[M+CH3COO]- 196.038201 166.5
[M+Na-2H]- 157.999016 134.0
[M]+ 137.02380142 125.7
[M]- 137.02489858 125.7
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