CID 202689

13096-21-4

Structural Information

Molecular Formula
C10H11ClN2OS
SMILES
C1CN1C(=O)C2=C(C=CN=C2)SCCCl
InChI
InChI=1S/C10H11ClN2OS/c11-2-6-15-9-1-3-12-7-8(9)10(14)13-4-5-13/h1,3,7H,2,4-6H2
InChIKey
VPHMDSGUBQGOEI-UHFFFAOYSA-N
Compound name
aziridin-1-yl-[4-(2-chloroethylsulfanyl)pyridin-3-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.02806 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.03534 148.7
[M+Na]+ 265.01728 158.9
[M-H]- 241.02078 153.3
[M+NH4]+ 260.06188 160.3
[M+K]+ 280.99122 153.4
[M+H-H2O]+ 225.02532 141.2
[M+HCOO]- 287.02626 161.0
[M+CH3COO]- 301.04191 191.2
[M+Na-2H]- 263.00273 151.1
[M]+ 242.02751 154.8
[M]- 242.02861 154.8
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.