CID 135405776

137281-39-1

Structural Information

Molecular Formula
C15H14N4O3
SMILES
C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)O
InChI
InChI=1S/C15H14N4O3/c16-15-18-12-11(13(20)19-15)10(7-17-12)6-3-8-1-4-9(5-2-8)14(21)22/h1-2,4-5,7H,3,6H2,(H,21,22)(H4,16,17,18,19,20)
InChIKey
AIZPFZIKHIJCQX-UHFFFAOYSA-N
Compound name
4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

239
Patents

298.1066 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.11388 167.0
[M+Na]+ 321.09582 176.7
[M-H]- 297.09932 167.8
[M+NH4]+ 316.14042 178.5
[M+K]+ 337.06976 169.7
[M+H-H2O]+ 281.10386 158.6
[M+HCOO]- 343.10480 184.8
[M+CH3COO]- 357.12045 177.0
[M+Na-2H]- 319.08127 170.2
[M]+ 298.10605 165.7
[M]- 298.10715 165.7
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