CID 3042441

2-n-pentylamino-4-n-methylpiperazino-6-chloro-5-methylthiopyrimidine

Structural Information

Molecular Formula
C15H26ClN5S
SMILES
CCCCCNC1=NC(=C(C(=N1)Cl)SC)N2CCN(CC2)C
InChI
InChI=1S/C15H26ClN5S/c1-4-5-6-7-17-15-18-13(16)12(22-3)14(19-15)21-10-8-20(2)9-11-21/h4-11H2,1-3H3,(H,17,18,19)
InChIKey
PHBQZBZKVIGQNU-UHFFFAOYSA-N
Compound name
4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-pentylpyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.15976 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.16704 180.8
[M+Na]+ 366.14898 187.7
[M-H]- 342.15248 181.2
[M+NH4]+ 361.19358 190.5
[M+K]+ 382.12292 180.8
[M+H-H2O]+ 326.15702 171.1
[M+HCOO]- 388.15796 186.4
[M+CH3COO]- 402.17361 213.6
[M+Na-2H]- 364.13443 179.6
[M]+ 343.15921 182.7
[M]- 343.16031 182.7
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

patents stripe