CID 16077988

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

Structural Information

Molecular Formula
C25H24Cl2FN5O3S
SMILES
CC(C)(C#CC1=C(C(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)F)OCCO
InChI
InChI=1S/C25H24Cl2FN5O3S/c1-25(2,36-12-11-34)10-9-16-5-7-19(22(27)23(16)28)29-21(35)14-37-24-30-31-32-33(24)20-8-6-17(13-18(20)26)15-3-4-15/h5-8,13,15,34H,3-4,11-12,14H2,1-2H3,(H,29,35)
InChIKey
PALQJALXVOYPQX-UHFFFAOYSA-N
Compound name
2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-3-fluoro-4-[3-(2-hydroxyethoxy)-3-methylbut-1-ynyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

563.09607 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.10335 215.0
[M+Na]+ 586.08529 229.0
[M-H]- 562.08879 218.1
[M+NH4]+ 581.12989 214.1
[M+K]+ 602.05923 216.3
[M+H-H2O]+ 546.09333 201.7
[M+HCOO]- 608.09427 213.7
[M+CH3COO]- 622.10992 246.6
[M+Na-2H]- 584.07074 211.3
[M]+ 563.09552 218.9
[M]- 563.09662 218.9
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.