CID 479096

Schembl11363214

Structural Information

Molecular Formula
C20H20N6O
SMILES
COC1=C(C=C(C=C1N2C=CC=C2)CC3=CN=C(N=C3N)N)N4C=CC=C4
InChI
InChI=1S/C20H20N6O/c1-27-18-16(25-6-2-3-7-25)11-14(12-17(18)26-8-4-5-9-26)10-15-13-23-20(22)24-19(15)21/h2-9,11-13H,10H2,1H3,(H4,21,22,23,24)
InChIKey
OACTXBTVOJRXSY-UHFFFAOYSA-N
Compound name
5-[[4-methoxy-3,5-di(pyrrol-1-yl)phenyl]methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

360.16986 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.17714 183.0
[M+Na]+ 383.15908 192.7
[M-H]- 359.16258 192.1
[M+NH4]+ 378.20368 192.7
[M+K]+ 399.13302 185.7
[M+H-H2O]+ 343.16712 171.5
[M+HCOO]- 405.16806 206.5
[M+CH3COO]- 419.18371 193.5
[M+Na-2H]- 381.14453 183.9
[M]+ 360.16931 184.4
[M]- 360.17041 184.4
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

No patent data available for this compound.