CID 19891714

Refchem:536090

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 173.9
[M+Na]+ 334.13485 181.4
[M-H]- 310.13835 178.7
[M+NH4]+ 329.17945 187.1
[M+K]+ 350.10879 174.6
[M+H-H2O]+ 294.14289 164.0
[M+HCOO]- 356.14383 192.1
[M+CH3COO]- 370.15948 210.3
[M+Na-2H]- 332.12030 176.4
[M]+ 311.14508 177.9
[M]- 311.14618 177.9
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