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]+ 255.064326 152.2
[M+Na]+ 277.046268 162.1
[M-H]- 253.049774 150.7
[M+NH4]+ 272.090873 167.4
[M+K]+ 293.020208 156.3
[M+H-H2O]+ 237.054310 144.9
[M+HCOO]- 299.055251 167.5
[M+CH3COO]- 313.070901 189.8
[M+Na-2H]- 275.031716 158.0
[M]+ 254.05650142 154.7
[M]- 254.05759858 154.7
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.