CID 108753

55687-58-6

Structural Information

Molecular Formula
C14H15N5O2
SMILES
COC1=CC(=CC(=C1C#N)OC)CC2=CN=C(N=C2N)N
InChI
InChI=1S/C14H15N5O2/c1-20-11-4-8(5-12(21-2)10(11)6-15)3-9-7-18-14(17)19-13(9)16/h4-5,7H,3H2,1-2H3,(H4,16,17,18,19)
InChIKey
NVINOPOHEGEHMH-UHFFFAOYSA-N
Compound name
4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

285.1226 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.12988 166.9
[M+Na]+ 308.11182 177.1
[M-H]- 284.11532 169.2
[M+NH4]+ 303.15642 177.6
[M+K]+ 324.08576 173.1
[M+H-H2O]+ 268.11986 151.0
[M+HCOO]- 330.12080 185.5
[M+CH3COO]- 344.13645 217.2
[M+Na-2H]- 306.09727 169.4
[M]+ 285.12205 162.5
[M]- 285.12315 162.5
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

patents stripe