CID 5495610

5-[(2,5-dibutylanilino)methyl]-7h-pyrrolo[2,3-d]pyrimidine-2,4-diamine

Structural Information

Molecular Formula
C21H30N6
SMILES
CCCCC1=CC(=C(C=C1)CCCC)NCC2=CNC3=NC(=NC(=C23)N)N
InChI
InChI=1S/C21H30N6/c1-3-5-7-14-9-10-15(8-6-4-2)17(11-14)24-12-16-13-25-20-18(16)19(22)26-21(23)27-20/h9-11,13,24H,3-8,12H2,1-2H3,(H5,22,23,25,26,27)
InChIKey
ZYMOPNNZBSJVEA-UHFFFAOYSA-N
Compound name
5-[(2,5-dibutylanilino)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

366.2532 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.26048 191.4
[M+Na]+ 389.24242 198.8
[M-H]- 365.24592 193.5
[M+NH4]+ 384.28702 201.4
[M+K]+ 405.21636 190.6
[M+H-H2O]+ 349.25046 181.1
[M+HCOO]- 411.25140 211.8
[M+CH3COO]- 425.26705 225.7
[M+Na-2H]- 387.22787 193.1
[M]+ 366.25265 191.8
[M]- 366.25375 191.8
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.