CID 472025

214916-39-9

Structural Information

Molecular Formula
C14H9F2N3O3S2
SMILES
C1=C(C=C(C=C1F)F)CN2C(=O)N(C3=CSC=C3S2(=O)=O)CC#N
InChI
InChI=1S/C14H9F2N3O3S2/c15-10-3-9(4-11(16)5-10)6-19-14(20)18(2-1-17)12-7-23-8-13(12)24(19,21)22/h3-5,7-8H,2,6H2
InChIKey
DMXVDGGYVJYVKZ-UHFFFAOYSA-N
Compound name
2-[2-[(3,5-difluorophenyl)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

1
References

0
Patents

369.00534 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.01262 179.5
[M+Na]+ 391.99456 194.1
[M-H]- 367.99806 182.0
[M+NH4]+ 387.03916 193.7
[M+K]+ 407.96850 186.3
[M+H-H2O]+ 352.00260 165.8
[M+HCOO]- 414.00354 185.1
[M+CH3COO]- 428.01919 188.6
[M+Na-2H]- 389.98001 178.6
[M]+ 369.00479 177.6
[M]- 369.00589 177.6
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.