CID 153865

108772-82-3

Structural Information

Molecular Formula
C20H26N6S3
SMILES
CN(C)CCSC1=NC=CC(=N1)C2=CC=C(S2)C3=NC(=NC=C3)SCCN(C)C
InChI
InChI=1S/C20H26N6S3/c1-25(2)11-13-27-19-21-9-7-15(23-19)17-5-6-18(29-17)16-8-10-22-20(24-16)28-14-12-26(3)4/h5-10H,11-14H2,1-4H3
InChIKey
SGZRZEWIBATVCM-UHFFFAOYSA-N
Compound name
2-[4-[5-[2-[2-(dimethylamino)ethylsulfanyl]pyrimidin-4-yl]thiophen-2-yl]pyrimidin-2-yl]sulfanyl-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

446.13812 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.14540 195.9
[M+Na]+ 469.12734 204.2
[M-H]- 445.13084 202.2
[M+NH4]+ 464.17194 203.8
[M+K]+ 485.10128 196.0
[M+H-H2O]+ 429.13538 186.6
[M+HCOO]- 491.13632 202.5
[M+CH3COO]- 505.15197 203.8
[M+Na-2H]- 467.11279 194.6
[M]+ 446.13757 201.9
[M]- 446.13867 201.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe