CID 32921

Thiazafluron

Structural Information

Molecular Formula
C6H7F3N4OS
SMILES
CNC(=O)N(C)C1=NN=C(S1)C(F)(F)F
InChI
InChI=1S/C6H7F3N4OS/c1-10-4(14)13(2)5-12-11-3(15-5)6(7,8)9/h1-2H3,(H,10,14)
InChIKey
BBJPZPLAZVZTGR-UHFFFAOYSA-N
Compound name
1,3-dimethyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

7163
Patents

240.02927 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.03655 144.7
[M+Na]+ 263.01849 153.4
[M-H]- 239.02199 144.0
[M+NH4]+ 258.06309 162.1
[M+K]+ 278.99243 152.1
[M+H-H2O]+ 223.02653 135.0
[M+HCOO]- 285.02747 160.2
[M+CH3COO]- 299.04312 194.3
[M+Na-2H]- 261.00394 146.4
[M]+ 240.02872 143.5
[M]- 240.02982 143.5
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