CID 13678541

Sodium 2-chloropyrimidin-4-olate

Structural Information

Molecular Formula
C4H3ClN2O
SMILES
C1=CN=C(NC1=O)Cl
InChI
InChI=1S/C4H3ClN2O/c5-4-6-2-1-3(8)7-4/h1-2H,(H,6,7,8)
InChIKey
FETSYNXZMUAONO-UHFFFAOYSA-N
Compound name
2-chloro-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

270
Patents

129.9934 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.000676 117.9
[M+Na]+ 152.982618 128.9
[M-H]- 128.986124 117.9
[M+NH4]+ 148.027223 137.6
[M+K]+ 168.956558 125.2
[M+H-H2O]+ 112.990660 112.4
[M+HCOO]- 174.991601 135.7
[M+CH3COO]- 189.007251 165.2
[M+Na-2H]- 150.968066 127.2
[M]+ 129.99285142 118.0
[M]- 129.99394858 118.0
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