CID 492870

Hwdnyxibkbxqsu-uhfffaoysa-n

Structural Information

Molecular Formula
C16H10ClN3S
SMILES
C1=CC=C2C=C(C=CC2=C1)CSC3=NC(=CC(=N3)Cl)C#N
InChI
InChI=1S/C16H10ClN3S/c17-15-8-14(9-18)19-16(20-15)21-10-11-5-6-12-3-1-2-4-13(12)7-11/h1-8H,10H2
InChIKey
HWDNYXIBKBXQSU-UHFFFAOYSA-N
Compound name
6-chloro-2-(naphthalen-2-ylmethylsulfanyl)pyrimidine-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

311.02838 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.03566 171.7
[M+Na]+ 334.01760 185.0
[M-H]- 310.02110 175.4
[M+NH4]+ 329.06220 184.7
[M+K]+ 349.99154 175.5
[M+H-H2O]+ 294.02564 157.2
[M+HCOO]- 356.02658 180.0
[M+CH3COO]- 370.04223 181.3
[M+Na-2H]- 332.00305 175.5
[M]+ 311.02783 170.7
[M]- 311.02893 170.7
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