CID 6889249

577694-35-0

Structural Information

Molecular Formula
C16H10F4N4S
SMILES
C1=CC=C(C(=C1)C2=NNC(=S)N2/N=C/C3=CC=C(C=C3)C(F)(F)F)F
InChI
InChI=1S/C16H10F4N4S/c17-13-4-2-1-3-12(13)14-22-23-15(25)24(14)21-9-10-5-7-11(8-6-10)16(18,19)20/h1-9H,(H,23,25)/b21-9+
InChIKey
JZVOTCUQGHKQHG-ZVBGSRNCSA-N
Compound name
3-(2-fluorophenyl)-4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.05624 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.06352 178.9
[M+Na]+ 389.04546 190.8
[M-H]- 365.04896 180.9
[M+NH4]+ 384.09006 189.7
[M+K]+ 405.01940 181.5
[M+H-H2O]+ 349.05350 166.3
[M+HCOO]- 411.05444 191.4
[M+CH3COO]- 425.07009 188.5
[M+Na-2H]- 387.03091 178.7
[M]+ 366.05569 175.6
[M]- 366.05679 175.6
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.