CID 116814578

1772883-01-8

Structural Information

Molecular Formula
C12H13FN2O2S
SMILES
C1CCS(=O)(=O)N(C1)CC2=C(C=C(C=C2)C#N)F
InChI
InChI=1S/C12H13FN2O2S/c13-12-7-10(8-14)3-4-11(12)9-15-5-1-2-6-18(15,16)17/h3-4,7H,1-2,5-6,9H2
InChIKey
FQPPGAHDCUUVGJ-UHFFFAOYSA-N
Compound name
4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.06818 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.07546 157.5
[M+Na]+ 291.05740 168.6
[M-H]- 267.06090 161.2
[M+NH4]+ 286.10200 173.5
[M+K]+ 307.03134 163.0
[M+H-H2O]+ 251.06544 143.7
[M+HCOO]- 313.06638 168.7
[M+CH3COO]- 327.08203 203.8
[M+Na-2H]- 289.04285 159.3
[M]+ 268.06763 151.4
[M]- 268.06873 151.4
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.