CID 3043383

55417-12-4

Structural Information

Molecular Formula
C19H28ClN5OS
SMILES
CCN(CC)CCNC1=C(C(=NC(=N1)N(C)C2=CC=C(C=C2)Cl)OC)SC
InChI
InChI=1S/C19H28ClN5OS/c1-6-25(7-2)13-12-21-17-16(27-5)18(26-4)23-19(22-17)24(3)15-10-8-14(20)9-11-15/h8-11H,6-7,12-13H2,1-5H3,(H,21,22,23)
InChIKey
QECLDCOPGHDSGH-UHFFFAOYSA-N
Compound name
2-N-(4-chlorophenyl)-4-N-[2-(diethylamino)ethyl]-6-methoxy-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.17032 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.17760 197.7
[M+Na]+ 432.15954 203.9
[M-H]- 408.16304 204.1
[M+NH4]+ 427.20414 207.9
[M+K]+ 448.13348 199.0
[M+H-H2O]+ 392.16758 187.5
[M+HCOO]- 454.16852 212.0
[M+CH3COO]- 468.18417 237.3
[M+Na-2H]- 430.14499 197.7
[M]+ 409.16977 207.0
[M]- 409.17087 207.0
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.