CID 3078601

2,4-pyrimidinediamine, 5-((3-methoxy-4-(2-propenyloxy)phenyl)methyl)-

Structural Information

Molecular Formula
C15H18N4O2
SMILES
COC1=C(C=CC(=C1)CC2=CN=C(N=C2N)N)OCC=C
InChI
InChI=1S/C15H18N4O2/c1-3-6-21-12-5-4-10(8-13(12)20-2)7-11-9-18-15(17)19-14(11)16/h3-5,8-9H,1,6-7H2,2H3,(H4,16,17,18,19)
InChIKey
HIBNJZOVXZFUJA-UHFFFAOYSA-N
Compound name
5-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

286.14297 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.15025 168.1
[M+Na]+ 309.13219 176.4
[M-H]- 285.13569 171.8
[M+NH4]+ 304.17679 180.4
[M+K]+ 325.10613 171.6
[M+H-H2O]+ 269.14023 158.5
[M+HCOO]- 331.14117 190.9
[M+CH3COO]- 345.15682 207.3
[M+Na-2H]- 307.11764 171.6
[M]+ 286.14242 168.9
[M]- 286.14352 168.9
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

patents stripe