CID 5748923

Butanoic acid, 4-((2-chloro-5h-pyrrolo(3,2-d)pyrimidin-4-yl)amino)-, hydrate (2:1)

Structural Information

Molecular Formula
C10H11ClN4O2
SMILES
C1=CNC2=C1N=C(N=C2NCCCC(=O)O)Cl
InChI
InChI=1S/C10H11ClN4O2/c11-10-14-6-3-5-12-8(6)9(15-10)13-4-1-2-7(16)17/h3,5,12H,1-2,4H2,(H,16,17)(H,13,14,15)
InChIKey
XARMZYITOMIWNN-UHFFFAOYSA-N
Compound name
4-[(2-chloro-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.05705 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.06433 152.4
[M+Na]+ 277.04627 164.2
[M+NH4]+ 272.09087 158.4
[M+K]+ 293.02021 160.6
[M-H]- 253.04977 151.5
[M+Na-2H]- 275.03172 156.7
[M]+ 254.05650 153.7
[M]- 254.05760 153.7
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.