CID 3043390

1,2-ethanediamine, n,n-bis(1-methylethyl)-n'-(6-methoxy-5-(methylthio)-2-(1-piperidinyl)-4-pyrimidinyl)-, monohydrobromide

Structural Information

Molecular Formula
C19H35N5OS
SMILES
CC(C)N(CCNC1=C(C(=NC(=N1)N2CCCCC2)OC)SC)C(C)C
InChI
InChI=1S/C19H35N5OS/c1-14(2)24(15(3)4)13-10-20-17-16(26-6)18(25-5)22-19(21-17)23-11-8-7-9-12-23/h14-15H,7-13H2,1-6H3,(H,20,21,22)
InChIKey
GBUGAYFHHMXGLD-UHFFFAOYSA-N
Compound name
N-(6-methoxy-5-methylsulfanyl-2-piperidin-1-ylpyrimidin-4-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

381.25623 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.26351 193.9
[M+Na]+ 404.24545 195.9
[M-H]- 380.24895 196.3
[M+NH4]+ 399.29005 202.2
[M+K]+ 420.21939 192.8
[M+H-H2O]+ 364.25349 183.2
[M+HCOO]- 426.25443 203.8
[M+CH3COO]- 440.27008 230.0
[M+Na-2H]- 402.23090 190.4
[M]+ 381.25568 195.4
[M]- 381.25678 195.4
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