CID 188797

4-mepyrrol-2-setnme2-pyrimidine

Structural Information

Molecular Formula
C13H18N4S
SMILES
CN1C=CC=C1C2=NC(=NC=C2)SCCN(C)C
InChI
InChI=1S/C13H18N4S/c1-16(2)9-10-18-13-14-7-6-11(15-13)12-5-4-8-17(12)3/h4-8H,9-10H2,1-3H3
InChIKey
BAUNNMQIHMPUPR-UHFFFAOYSA-N
Compound name
N,N-dimethyl-2-[4-(1-methylpyrrol-2-yl)pyrimidin-2-yl]sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

262.1252 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.13248 159.6
[M+Na]+ 285.11442 168.6
[M-H]- 261.11792 164.3
[M+NH4]+ 280.15902 175.5
[M+K]+ 301.08836 165.0
[M+H-H2O]+ 245.12246 150.5
[M+HCOO]- 307.12340 177.7
[M+CH3COO]- 321.13905 201.2
[M+Na-2H]- 283.09987 160.7
[M]+ 262.12465 164.3
[M]- 262.12575 164.3
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.