CID 16077841

2-[1-[2-chloro-6-fluoro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(3-hydroxy-3-methyl-but-1-ynyl)phenyl]acetamide

Structural Information

Molecular Formula
C21H15Cl2F4N5O2S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=CC(=C3Cl)C(F)(F)F)F)Cl)O
InChI
InChI=1S/C21H15Cl2F4N5O2S/c1-20(2,34)8-7-11-3-6-15(13(22)9-11)28-16(33)10-35-19-29-30-31-32(19)18-14(24)5-4-12(17(18)23)21(25,26)27/h3-6,9,34H,10H2,1-2H3,(H,28,33)
InChIKey
YBKDWPVLCVTUKF-UHFFFAOYSA-N
Compound name
2-[1-[2-chloro-6-fluoro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

547.02594 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.03322 215.2
[M+Na]+ 570.01516 226.0
[M-H]- 546.01866 211.5
[M+NH4]+ 565.05976 217.0
[M+K]+ 585.98910 217.0
[M+H-H2O]+ 530.02320 197.0
[M+HCOO]- 592.02414 207.7
[M+CH3COO]- 606.03979 242.4
[M+Na-2H]- 568.00061 210.0
[M]+ 547.02539 211.0
[M]- 547.02649 211.0
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.