CID 3841771

618880-42-5

Structural Information

Molecular Formula
C23H14ClF6N5OS
SMILES
C1=CC(=CC=C1N2C(=NN=C2SCC(=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=CC=NC=C4)Cl
InChI
InChI=1S/C23H14ClF6N5OS/c24-16-1-3-18(4-2-16)35-20(13-5-7-31-8-6-13)33-34-21(35)37-12-19(36)32-17-10-14(22(25,26)27)9-15(11-17)23(28,29)30/h1-11H,12H2,(H,32,36)
InChIKey
QHDJVYJYWKQBOS-UHFFFAOYSA-N
Compound name
N-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.05115 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.05843 220.4
[M+Na]+ 580.04037 231.0
[M-H]- 556.04387 221.5
[M+NH4]+ 575.08497 222.4
[M+K]+ 596.01431 220.2
[M+H-H2O]+ 540.04841 204.4
[M+HCOO]- 602.04935 221.4
[M+CH3COO]- 616.06500 244.9
[M+Na-2H]- 578.02582 218.2
[M]+ 557.05060 219.0
[M]- 557.05170 219.0
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.