CID 56039

Brn 5567811

Structural Information

Molecular Formula
C18H25N3S
SMILES
CC1=CC(=NC(=N1)SCCCCCCNC2=CC=CC=C2)C
InChI
InChI=1S/C18H25N3S/c1-15-14-16(2)21-18(20-15)22-13-9-4-3-8-12-19-17-10-6-5-7-11-17/h5-7,10-11,14,19H,3-4,8-9,12-13H2,1-2H3
InChIKey
PXJXGJSPSWHDSF-UHFFFAOYSA-N
Compound name
N-[6-(4,6-dimethylpyrimidin-2-yl)sulfanylhexyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.1769 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.18418 176.2
[M+Na]+ 338.16612 189.8
[M+NH4]+ 333.21072 184.3
[M+K]+ 354.14006 178.4
[M-H]- 314.16962 181.0
[M+Na-2H]- 336.15157 184.5
[M]+ 315.17635 180.1
[M]- 315.17745 180.1
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.