CID 5788756

Nsc677197

Structural Information

Molecular Formula
C14H9FN4O3S
SMILES
CC1=NN2C(=O)C(=C(N=C2S1)/C=C/C3=CC=C(C=C3)F)[N+](=O)[O-]
InChI
InChI=1S/C14H9FN4O3S/c1-8-17-18-13(20)12(19(21)22)11(16-14(18)23-8)7-4-9-2-5-10(15)6-3-9/h2-7H,1H3/b7-4+
InChIKey
MKUQGFSCXMUTBF-QPJJXVBHSA-N
Compound name
7-[(E)-2-(4-fluorophenyl)ethenyl]-2-methyl-6-nitro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.03793 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.04521 170.7
[M+Na]+ 355.02715 182.6
[M-H]- 331.03065 175.2
[M+NH4]+ 350.07175 183.5
[M+K]+ 371.00109 171.9
[M+H-H2O]+ 315.03519 165.9
[M+HCOO]- 377.03613 188.5
[M+CH3COO]- 391.05178 200.7
[M+Na-2H]- 353.01260 175.4
[M]+ 332.03738 173.3
[M]- 332.03848 173.3
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.