CID 824799

126230-73-7

Structural Information

Molecular Formula
C9H12N2O2
SMILES
CC(C)(C)C1=NC=C(C=N1)C(=O)O
InChI
InChI=1S/C9H12N2O2/c1-9(2,3)8-10-4-6(5-11-8)7(12)13/h4-5H,1-3H3,(H,12,13)
InChIKey
YWTKTHQJHQUTGW-UHFFFAOYSA-N
Compound name
2-tert-butylpyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

58
Patents

180.08987 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.09715 139.0
[M+Na]+ 203.07909 147.5
[M-H]- 179.08259 139.1
[M+NH4]+ 198.12369 156.0
[M+K]+ 219.05303 145.8
[M+H-H2O]+ 163.08713 132.7
[M+HCOO]- 225.08807 157.6
[M+CH3COO]- 239.10372 178.9
[M+Na-2H]- 201.06454 145.7
[M]+ 180.08932 139.5
[M]- 180.09042 139.5
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