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

60
Patents

210.09055 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.097826 142.3
[M+Na]+ 233.079768 152.0
[M-H]- 209.083274 145.3
[M+NH4]+ 228.124373 158.7
[M+K]+ 249.053708 146.1
[M+H-H2O]+ 193.087810 133.2
[M+HCOO]- 255.088751 165.0
[M+CH3COO]- 269.104401 154.8
[M+Na-2H]- 231.065216 152.4
[M]+ 210.09000142 141.2
[M]- 210.09109858 141.2
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

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