CID 452518

117269-55-3

Structural Information

Molecular Formula
C14H17N3S
SMILES
CN(C)CCSC1=CC=C(C=C1)C2=NC=NC=C2
InChI
InChI=1S/C14H17N3S/c1-17(2)9-10-18-13-5-3-12(4-6-13)14-7-8-15-11-16-14/h3-8,11H,9-10H2,1-2H3
InChIKey
HNPUZYTYTIYNIB-UHFFFAOYSA-N
Compound name
N,N-dimethyl-2-(4-pyrimidin-4-ylphenyl)sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.11432 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.12160 157.9
[M+Na]+ 282.10354 165.3
[M-H]- 258.10704 163.1
[M+NH4]+ 277.14814 172.9
[M+K]+ 298.07748 161.1
[M+H-H2O]+ 242.11158 148.6
[M+HCOO]- 304.11252 176.0
[M+CH3COO]- 318.12817 200.4
[M+Na-2H]- 280.08899 162.1
[M]+ 259.11377 161.0
[M]- 259.11487 161.0
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

No patent data available for this compound.