CID 16728193

2-[[5-(difluoromethyl)-4-(8-methyltetralin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-n-(2-methyl-4-sulfamoyl-phenyl)acetamide

Structural Information

Molecular Formula
C23H25F2N5O3S2
SMILES
CC1=C2CCCCC2=C(C=C1)N3C(=NN=C3SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)C)C(F)F
InChI
InChI=1S/C23H25F2N5O3S2/c1-13-7-10-19(17-6-4-3-5-16(13)17)30-22(21(24)25)28-29-23(30)34-12-20(31)27-18-9-8-15(11-14(18)2)35(26,32)33/h7-11,21H,3-6,12H2,1-2H3,(H,27,31)(H2,26,32,33)
InChIKey
HANUAVHFIVZJMM-UHFFFAOYSA-N
Compound name
2-[[5-(difluoromethyl)-4-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.1367 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.14398 216.6
[M+Na]+ 544.12592 223.4
[M-H]- 520.12942 219.7
[M+NH4]+ 539.17052 221.4
[M+K]+ 560.09986 215.4
[M+H-H2O]+ 504.13396 206.8
[M+HCOO]- 566.13490 219.9
[M+CH3COO]- 580.15055 245.7
[M+Na-2H]- 542.11137 214.0
[M]+ 521.13615 216.9
[M]- 521.13725 216.9
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.