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]+ 195.08765 143.0
[M+Na]+ 217.06959 147.9
[M-H]- 193.07309 142.6
[M+NH4]+ 212.11419 149.7
[M+K]+ 233.04353 148.2
[M+H-H2O]+ 177.07763 128.6
[M+HCOO]- 239.07857 159.5
[M+CH3COO]- 253.09422 183.3
[M+Na-2H]- 215.05504 148.4
[M]+ 194.07982 147.1
[M]- 194.08092 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.