CID 5747168

4-phenylaminopyrrolo(3,2-d)pyrimidine

Structural Information

Molecular Formula
C12H10N4
SMILES
C1=CC=C(C=C1)NC2=NC=NC3=C2NC=C3
InChI
InChI=1S/C12H10N4/c1-2-4-9(5-3-1)16-12-11-10(6-7-13-11)14-8-15-12/h1-8,13H,(H,14,15,16)
InChIKey
YTMQMLSWUCSZHX-UHFFFAOYSA-N
Compound name
N-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

210.09055 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.09783 143.9
[M+Na]+ 233.07977 159.0
[M+NH4]+ 228.12437 152.5
[M+K]+ 249.05371 153.1
[M-H]- 209.08327 147.7
[M+Na-2H]- 231.06522 154.1
[M]+ 210.09000 147.1
[M]- 210.09110 147.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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