CID 147828

4thienyl-6(1-mepyrrol)-2setnme2-pyr

Structural Information

Molecular Formula
C17H20N4S2
SMILES
CN1C=CC=C1C2=CC(=NC(=N2)SCCN(C)C)C3=CC=CS3
InChI
InChI=1S/C17H20N4S2/c1-20(2)9-11-23-17-18-13(15-6-4-8-21(15)3)12-14(19-17)16-7-5-10-22-16/h4-8,10,12H,9,11H2,1-3H3
InChIKey
DHITVGBSDWRITB-UHFFFAOYSA-N
Compound name
N,N-dimethyl-2-[4-(1-methylpyrrol-2-yl)-6-thiophen-2-ylpyrimidin-2-yl]sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.11295 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.12023 177.5
[M+Na]+ 367.10217 189.1
[M-H]- 343.10567 186.5
[M+NH4]+ 362.14677 192.8
[M+K]+ 383.07611 183.3
[M+H-H2O]+ 327.11021 169.5
[M+HCOO]- 389.11115 193.0
[M+CH3COO]- 403.12680 189.5
[M+Na-2H]- 365.08762 174.8
[M]+ 344.11240 185.2
[M]- 344.11350 185.2
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

No patent data available for this compound.