CID 11673

2-chloro-2-nitropropane

Structural Information

Molecular Formula
C3H6ClNO2
SMILES
CC(C)([N+](=O)[O-])Cl
InChI
InChI=1S/C3H6ClNO2/c1-3(2,4)5(6)7/h1-2H3
InChIKey
JQYFSFNSNVRUPY-UHFFFAOYSA-N
Compound name
2-chloro-2-nitropropane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

8
References

82
Patents

123.008705 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.015981 119.8
[M+Na]+ 145.997923 128.6
[M-H]- 122.001429 120.7
[M+NH4]+ 141.042528 142.5
[M+K]+ 161.971863 123.8
[M+H-H2O]+ 106.005965 122.3
[M+HCOO]- 168.006906 139.9
[M+CH3COO]- 182.022556 163.5
[M+Na-2H]- 143.983371 129.6
[M]+ 123.00815642 120.3
[M]- 123.00925358 120.3
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