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

78
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

literature stripe

Patent stripe

patents stripe