PubChemLite - 2,5-bis(2'-((2''-(di methylamino)ethyl)thio)-5'-methylpyrimidin-4'-yl)thiophene (C22H30N6S3)

Structural Information

Molecular Formula

SMILES

CC1=CN=C(N=C1C2=CC=C(S2)C3=NC(=NC=C3C)SCCN(C)C)SCCN(C)C

InChI

InChI=1S/C22H30N6S3/c1-15-13-23-21(29-11-9-27(3)4)25-19(15)17-7-8-18(31-17)20-16(2)14-24-22(26-20)30-12-10-28(5)6/h7-8,13-14H,9-12H2,1-6H3

InChIKey

IVXSFLLHQDZPEH-UHFFFAOYSA-N

Compound name

2-[4-[5-[2-[2-(dimethylamino)ethylsulfanyl]-5-methylpyrimidin-4-yl]thiophen-2-yl]-5-methylpyrimidin-2-yl]sulfanyl-N,N-dimethylethanamine

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	475.17668	204.8
[M+Na]+	497.15862	213.5
[M-H]-	473.16212	211.4
[M+NH4]+	492.20322	212.0
[M+K]+	513.13256	204.8
[M+H-H2O]+	457.16666	195.5
[M+HCOO]-	519.16760	210.5
[M+CH3COO]-	533.18325	212.4
[M+Na-2H]-	495.14407	201.4
[M]+	474.16885	212.2
[M]-	474.16995	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.17668

204.8

[M+Na]+

497.15862

213.5

[M-H]-

473.16212

211.4

[M+NH4]+

492.20322

212.0

[M+K]+

513.13256

204.8

[M+H-H2O]+

457.16666

195.5

[M+HCOO]-

519.16760

210.5

[M+CH3COO]-

533.18325

212.4

[M+Na-2H]-

495.14407

201.4

[M]+

474.16885

212.2

[M]-

474.16995

212.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2,5-bis(2'-((2''-(di methylamino)ethyl)thio)-5'-methylpyrimidin-4'-yl)thiophene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe