CID 16110326

6-methyl-5-[3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine

Structural Information

Molecular Formula
C18H22N4O3
SMILES
CC1=C(C(=NC(=N1)N)N)C#CC(C)C2=CC(=C(C(=C2)OC)OC)OC
InChI
InChI=1S/C18H22N4O3/c1-10(6-7-13-11(2)21-18(20)22-17(13)19)12-8-14(23-3)16(25-5)15(9-12)24-4/h8-10H,1-5H3,(H4,19,20,21,22)
InChIKey
RUQVXLIOJPKNCM-UHFFFAOYSA-N
Compound name
6-methyl-5-[3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

9
Patents

342.1692 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.17648 183.5
[M+Na]+ 365.15842 193.0
[M-H]- 341.16192 184.6
[M+NH4]+ 360.20302 192.1
[M+K]+ 381.13236 188.7
[M+H-H2O]+ 325.16646 167.8
[M+HCOO]- 387.16740 198.0
[M+CH3COO]- 401.18305 223.9
[M+Na-2H]- 363.14387 181.5
[M]+ 342.16865 180.2
[M]- 342.16975 180.2
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