CID 9554708

Nsc160154

Structural Information

Molecular Formula
C11H10F6N4OS
SMILES
C1=CC(=NC(=C1)/C=N/NC(=S)N)CC(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C11H10F6N4OS/c12-10(13,14)9(22,11(15,16)17)4-6-2-1-3-7(20-6)5-19-21-8(18)23/h1-3,5,22H,4H2,(H3,18,21,23)/b19-5+
InChIKey
AZHYJALZUFPGFK-PTXOJBNSSA-N
Compound name
[(E)-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyridin-2-yl]methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.04794 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.05522 170.7
[M+Na]+ 383.03716 177.1
[M-H]- 359.04066 164.4
[M+NH4]+ 378.08176 181.0
[M+K]+ 399.01110 171.6
[M+H-H2O]+ 343.04520 158.4
[M+HCOO]- 405.04614 178.8
[M+CH3COO]- 419.06179 215.5
[M+Na-2H]- 381.02261 172.9
[M]+ 360.04739 161.0
[M]- 360.04849 161.0
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.