CID 16728209

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

Structural Information

Molecular Formula
C23H26FN5O3S2
SMILES
CC1=C2CCCCC2=C(C=C1)N3C(=NN=C3SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)C)CF
InChI
InChI=1S/C23H26FN5O3S2/c1-14-7-10-20(18-6-4-3-5-17(14)18)29-21(12-24)27-28-23(29)33-13-22(30)26-19-9-8-16(11-15(19)2)34(25,31)32/h7-11H,3-6,12-13H2,1-2H3,(H,26,30)(H2,25,31,32)
InChIKey
PPMJAEWJXPKEGW-UHFFFAOYSA-N
Compound name
2-[[5-(fluoromethyl)-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

503.14612 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.15340 215.4
[M+Na]+ 526.13534 222.6
[M-H]- 502.13884 219.8
[M+NH4]+ 521.17994 221.0
[M+K]+ 542.10928 214.4
[M+H-H2O]+ 486.14338 206.2
[M+HCOO]- 548.14432 220.7
[M+CH3COO]- 562.15997 242.3
[M+Na-2H]- 524.12079 213.9
[M]+ 503.14557 217.0
[M]- 503.14667 217.0
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.