CID 79120

Ethanol, 2-chloro-2,2-dinitro-

Structural Information

Molecular Formula
C2H3ClN2O5
SMILES
C(C([N+](=O)[O-])([N+](=O)[O-])Cl)O
InChI
InChI=1S/C2H3ClN2O5/c3-2(1-6,4(7)8)5(9)10/h6H,1H2
InChIKey
XQYDERLCYFKQIS-UHFFFAOYSA-N
Compound name
2-chloro-2,2-dinitroethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

169.97305 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.98033 128.9
[M+Na]+ 192.96227 135.8
[M-H]- 168.96577 128.2
[M+NH4]+ 188.00687 147.0
[M+K]+ 208.93621 127.0
[M+H-H2O]+ 152.97031 135.4
[M+HCOO]- 214.97125 148.5
[M+CH3COO]- 228.98690 162.2
[M+Na-2H]- 190.94772 139.8
[M]+ 169.97250 126.9
[M]- 169.97360 126.9
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