CID 177800815

2-[(azetidin-3-yl)amino]pyrimidine-4-carboxylic acid dihydrochloride

Structural Information

Molecular Formula
C8H10N4O2
SMILES
C1C(CN1)NC2=NC=CC(=N2)C(=O)O
InChI
InChI=1S/C8H10N4O2/c13-7(14)6-1-2-10-8(12-6)11-5-3-9-4-5/h1-2,5,9H,3-4H2,(H,13,14)(H,10,11,12)
InChIKey
ZKJLGLSLHVWFPL-UHFFFAOYSA-N
Compound name
2-(azetidin-3-ylamino)pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

194.08037 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.087646 143.0
[M+Na]+ 217.069588 147.9
[M-H]- 193.073094 142.6
[M+NH4]+ 212.114193 149.7
[M+K]+ 233.043528 148.2
[M+H-H2O]+ 177.077630 128.6
[M+HCOO]- 239.078571 159.5
[M+CH3COO]- 253.094221 183.3
[M+Na-2H]- 215.055036 148.4
[M]+ 194.07982142 147.1
[M]- 194.08091858 147.1
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.