CID 17044

1-chloro-2-nitropropane

Structural Information

Molecular Formula
C3H6ClNO2
SMILES
CC(CCl)[N+](=O)[O-]
InChI
InChI=1S/C3H6ClNO2/c1-3(2-4)5(6)7/h3H,2H2,1H3
InChIKey
FPJNQQRSBJPGHM-UHFFFAOYSA-N
Compound name
1-chloro-2-nitropropane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2289
Patents

123.008705 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.015981 120.4
[M+Na]+ 145.997923 128.5
[M-H]- 122.001429 120.9
[M+NH4]+ 141.042528 142.8
[M+K]+ 161.971863 123.7
[M+H-H2O]+ 106.005965 122.3
[M+HCOO]- 168.006906 141.0
[M+CH3COO]- 182.022556 164.1
[M+Na-2H]- 143.983371 127.8
[M]+ 123.00815642 120.7
[M]- 123.00925358 120.7
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