CID 57868854

2-(1-(ethylsulfonyl)azetidin-3-ylidene)acetonitrile

Structural Information

Molecular Formula
C7H10N2O2S
SMILES
CCS(=O)(=O)N1CC(=CC#N)C1
InChI
InChI=1S/C7H10N2O2S/c1-2-12(10,11)9-5-7(6-9)3-4-8/h3H,2,5-6H2,1H3
InChIKey
HQUIOHSYUKWGOM-UHFFFAOYSA-N
Compound name
2-(1-ethylsulfonylazetidin-3-ylidene)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

177
Patents

186.0463 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.05358 135.7
[M+Na]+ 209.03552 143.2
[M-H]- 185.03902 138.3
[M+NH4]+ 204.08012 147.0
[M+K]+ 225.00946 146.2
[M+H-H2O]+ 169.04356 118.7
[M+HCOO]- 231.04450 147.4
[M+CH3COO]- 245.06015 193.5
[M+Na-2H]- 207.02097 138.4
[M]+ 186.04575 140.0
[M]- 186.04685 140.0
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