CID 46864088

1111637-81-0

Structural Information

Molecular Formula
C8H7N3OS
SMILES
CSC1=NC=CC(=N1)C(C=O)C#N
InChI
InChI=1S/C8H7N3OS/c1-13-8-10-3-2-7(11-8)6(4-9)5-12/h2-3,5-6H,1H3
InChIKey
PGBRYXOTQFSZMM-UHFFFAOYSA-N
Compound name
2-(2-methylsulfanylpyrimidin-4-yl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

193.03099 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.038266 139.9
[M+Na]+ 216.020208 150.3
[M-H]- 192.023714 141.0
[M+NH4]+ 211.064813 155.5
[M+K]+ 231.994148 148.0
[M+H-H2O]+ 176.028250 126.1
[M+HCOO]- 238.029191 153.0
[M+CH3COO]- 252.044841 193.9
[M+Na-2H]- 214.005656 143.1
[M]+ 193.03044142 137.5
[M]- 193.03153858 137.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe