CID 9579477

127142-36-3

Structural Information

Molecular Formula
C16H15F3N6S2
SMILES
C/C(=N\NC(=S)NNC(=S)NC1=CC=C(C=C1)C(F)(F)F)/C2=CC=CC=N2
InChI
InChI=1S/C16H15F3N6S2/c1-10(13-4-2-3-9-20-13)22-24-15(27)25-23-14(26)21-12-7-5-11(6-8-12)16(17,18)19/h2-9H,1H3,(H2,21,23,26)(H2,24,25,27)/b22-10+
InChIKey
HPITWVOOHHUKCQ-LSHDLFTRSA-N
Compound name
1-[(E)-1-pyridin-2-ylethylideneamino]-3-[[4-(trifluoromethyl)phenyl]carbamothioylamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.07516 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.08244 184.8
[M+Na]+ 435.06438 188.6
[M-H]- 411.06788 185.9
[M+NH4]+ 430.10898 193.2
[M+K]+ 451.03832 180.7
[M+H-H2O]+ 395.07242 172.6
[M+HCOO]- 457.07336 195.2
[M+CH3COO]- 471.08901 230.8
[M+Na-2H]- 433.04983 187.4
[M]+ 412.07461 178.7
[M]- 412.07571 178.7
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.