CID 471980

Qm96639

Structural Information

Molecular Formula
C14H10FN3O3S2
SMILES
C1=CC(=CC(=C1)F)CN2C(=O)N(C3=CSC=C3S2(=O)=O)CC#N
InChI
InChI=1S/C14H10FN3O3S2/c15-11-3-1-2-10(6-11)7-18-14(19)17(5-4-16)12-8-22-9-13(12)23(18,20)21/h1-3,6,8-9H,5,7H2
InChIKey
FDCBGLBKYVKOHT-UHFFFAOYSA-N
Compound name
2-[2-[(3-fluorophenyl)methyl]-1,1,3-trioxothieno[3,4-e][1,2,4]thiadiazin-4-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

351.01477 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.02205 179.7
[M+Na]+ 374.00399 193.8
[M-H]- 350.00749 183.3
[M+NH4]+ 369.04859 194.4
[M+K]+ 389.97793 186.2
[M+H-H2O]+ 334.01203 166.5
[M+HCOO]- 396.01297 186.2
[M+CH3COO]- 410.02862 189.0
[M+Na-2H]- 371.98944 179.6
[M]+ 351.01422 178.3
[M]- 351.01532 178.3
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

No patent data available for this compound.