CID 187850

1-chloro-3-nitropropane

Structural Information

Molecular Formula
C3H6ClNO2
SMILES
C(C[N+](=O)[O-])CCl
InChI
InChI=1S/C3H6ClNO2/c4-2-1-3-5(6)7/h1-3H2
InChIKey
ZMEJRPKJAMJHCX-UHFFFAOYSA-N
Compound name
1-chloro-3-nitropropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

96
Patents

123.008705 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.01598 120.9
[M+Na]+ 145.99792 129.1
[M-H]- 122.00143 121.3
[M+NH4]+ 141.04253 143.4
[M+K]+ 161.97186 124.0
[M+H-H2O]+ 106.00596 122.6
[M+HCOO]- 168.00691 142.4
[M+CH3COO]- 182.02256 163.4
[M+Na-2H]- 143.98337 129.5
[M]+ 123.00816 121.9
[M]- 123.00925 121.9
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.