CID 3071358

1-(4,6-bis-allylamino-s-triazin-2-yl)-4-(benzothien-5-ylmethyl)piperazine

Structural Information

Molecular Formula
C22H27N7S
SMILES
C=CCNC1=NC(=NC(=N1)N2CCN(CC2)CC3=CC4=C(C=C3)SC=C4)NCC=C
InChI
InChI=1S/C22H27N7S/c1-3-8-23-20-25-21(24-9-4-2)27-22(26-20)29-12-10-28(11-13-29)16-17-5-6-19-18(15-17)7-14-30-19/h3-7,14-15H,1-2,8-13,16H2,(H2,23,24,25,26,27)
InChIKey
MGEQHOMLCKNOSF-UHFFFAOYSA-N
Compound name
6-[4-(1-benzothiophen-5-ylmethyl)piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

421.20486 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.21214 199.1
[M+Na]+ 444.19408 212.0
[M+NH4]+ 439.23868 205.0
[M+K]+ 460.16802 203.1
[M-H]- 420.19758 203.9
[M+Na-2H]- 442.17953 206.3
[M]+ 421.20431 202.5
[M]- 421.20541 202.5
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