CID 16728218

2-[[5-bromo-4-(7-methoxy-4-methyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]-n-(2-bromo-4-sulfamoyl-phenyl)acetamide

Structural Information

Molecular Formula
C22H19Br2N5O4S2
SMILES
CC1=C2C=CC(=CC2=C(C=C1)N3C(=NN=C3Br)SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)Br)OC
InChI
InChI=1S/C22H19Br2N5O4S2/c1-12-3-8-19(16-9-13(33-2)4-6-15(12)16)29-21(24)27-28-22(29)34-11-20(30)26-18-7-5-14(10-17(18)23)35(25,31)32/h3-10H,11H2,1-2H3,(H,26,30)(H2,25,31,32)
InChIKey
MTESFDYCWBJVFD-UHFFFAOYSA-N
Compound name
2-[[5-bromo-4-(7-methoxy-4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-sulfamoylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.9245 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.93178 181.4
[M+Na]+ 661.91372 192.3
[M-H]- 637.91722 190.7
[M+NH4]+ 656.95832 189.1
[M+K]+ 677.88766 175.6
[M+H-H2O]+ 621.92176 188.2
[M+HCOO]- 683.92270 187.9
[M+CH3COO]- 697.93835 191.7
[M+Na-2H]- 659.89917 186.9
[M]+ 638.92395 220.1
[M]- 638.92505 220.1
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.