CID 47002314

1221725-88-7

Structural Information

Molecular Formula
C8H9ClN2O2
SMILES
CC(C)C1=NC=C(C(=N1)C(=O)O)Cl
InChI
InChI=1S/C8H9ClN2O2/c1-4(2)7-10-3-5(9)6(11-7)8(12)13/h3-4H,1-2H3,(H,12,13)
InChIKey
DRMCXNXIJDQDQF-UHFFFAOYSA-N
Compound name
5-chloro-2-propan-2-ylpyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.03525 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.04253 137.6
[M+Na]+ 223.02447 147.4
[M-H]- 199.02797 137.7
[M+NH4]+ 218.06907 154.6
[M+K]+ 238.99841 144.1
[M+H-H2O]+ 183.03251 131.7
[M+HCOO]- 245.03345 152.5
[M+CH3COO]- 259.04910 182.1
[M+Na-2H]- 221.00992 141.8
[M]+ 200.03470 139.9
[M]- 200.03580 139.9
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.