CID 19891714

Schembl9694977

Structural Information

Molecular Formula
C18H21N3S
SMILES
CCCCCCCC1=CN=C(N=C1)C2=CC=C(C=C2)N=C=S
InChI
InChI=1S/C18H21N3S/c1-2-3-4-5-6-7-15-12-19-18(20-13-15)16-8-10-17(11-9-16)21-14-22/h8-13H,2-7H2,1H3
InChIKey
CGKDNNDISSYFME-UHFFFAOYSA-N
Compound name
5-heptyl-2-(4-isothiocyanatophenyl)pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

311.14563 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.15291 175.0
[M+Na]+ 334.13485 189.3
[M+NH4]+ 329.17945 183.0
[M+K]+ 350.10879 177.3
[M-H]- 310.13835 179.8
[M+Na-2H]- 332.12030 183.7
[M]+ 311.14508 179.0
[M]- 311.14618 179.0
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

patents stripe