CID 267674

Nsc107242

Structural Information

Molecular Formula
C14H15N5O
SMILES
CC1C2=C(CN1C(=O)C3=CC=CC=C3)C(=NC(=N2)N)N
InChI
InChI=1S/C14H15N5O/c1-8-11-10(12(15)18-14(16)17-11)7-19(8)13(20)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H4,15,16,17,18)
InChIKey
ICUGPYSFBUOHOU-UHFFFAOYSA-N
Compound name
(2,4-diamino-7-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

269.12766 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.13494 162.6
[M+Na]+ 292.11688 171.6
[M-H]- 268.12038 166.4
[M+NH4]+ 287.16148 177.0
[M+K]+ 308.09082 166.5
[M+H-H2O]+ 252.12492 153.5
[M+HCOO]- 314.12586 182.5
[M+CH3COO]- 328.14151 173.6
[M+Na-2H]- 290.10233 165.2
[M]+ 269.12711 159.9
[M]- 269.12821 159.9
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

No patent data available for this compound.