CID 3043394

55417-18-0

Structural Information

Molecular Formula
C24H39N5OS
SMILES
CCCCOC1=NC(=NC(=C1SC)NCCN(C(C)C)C(C)C)N(C)C2=CC=CC=C2
InChI
InChI=1S/C24H39N5OS/c1-8-9-17-30-23-21(31-7)22(25-15-16-29(18(2)3)19(4)5)26-24(27-23)28(6)20-13-11-10-12-14-20/h10-14,18-19H,8-9,15-17H2,1-7H3,(H,25,26,27)
InChIKey
MYWACMBDBIJUHH-UHFFFAOYSA-N
Compound name
6-butoxy-4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-methyl-5-methylsulfanyl-2-N-phenylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.28754 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.29482 212.8
[M+Na]+ 468.27676 214.7
[M-H]- 444.28026 218.2
[M+NH4]+ 463.32136 220.2
[M+K]+ 484.25070 211.4
[M+H-H2O]+ 428.28480 201.1
[M+HCOO]- 490.28574 228.0
[M+CH3COO]- 504.30139 248.9
[M+Na-2H]- 466.26221 209.7
[M]+ 445.28699 220.2
[M]- 445.28809 220.2
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.