CID 3071380

1-(2,4-bis-allylaminopyrimidin-6-yl)-4-(benzothien-2-ylmethyl)piperazine fumarate

Structural Information

Molecular Formula
C23H28N6S
SMILES
C=CCNC1=CC(=NC(=N1)NCC=C)N2CCN(CC2)CC3=CC4=CC=CC=C4S3
InChI
InChI=1S/C23H28N6S/c1-3-9-24-21-16-22(27-23(26-21)25-10-4-2)29-13-11-28(12-14-29)17-19-15-18-7-5-6-8-20(18)30-19/h3-8,15-16H,1-2,9-14,17H2,(H2,24,25,26,27)
InChIKey
CQYXINRMTYDXFW-UHFFFAOYSA-N
Compound name
6-[4-(1-benzothiophen-2-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.20963 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.21691 199.7
[M+Na]+ 443.19885 206.3
[M-H]- 419.20235 204.5
[M+NH4]+ 438.24345 207.3
[M+K]+ 459.17279 196.7
[M+H-H2O]+ 403.20689 188.4
[M+HCOO]- 465.20783 212.5
[M+CH3COO]- 479.22348 206.8
[M+Na-2H]- 441.18430 200.2
[M]+ 420.20908 199.4
[M]- 420.21018 199.4
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

No patent data available for this compound.