CID 16728170

3-bromo-4-[[2-[[5-bromo-4-(4-ethyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzenesulfonic acid

Structural Information

Molecular Formula
C22H18Br2N4O4S2
SMILES
CCC1=CC=C(C2=CC=CC=C12)N3C(=NN=C3Br)SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)O)Br
InChI
InChI=1S/C22H18Br2N4O4S2/c1-2-13-7-10-19(16-6-4-3-5-15(13)16)28-21(24)26-27-22(28)33-12-20(29)25-18-9-8-14(11-17(18)23)34(30,31)32/h3-11H,2,12H2,1H3,(H,25,29)(H,30,31,32)
InChIKey
ZQKDRIIMCKBDKG-UHFFFAOYSA-N
Compound name
3-bromo-4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

623.91364 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.92092 178.5
[M+Na]+ 646.90286 189.6
[M-H]- 622.90636 187.3
[M+NH4]+ 641.94746 186.8
[M+K]+ 662.87680 173.1
[M+H-H2O]+ 606.91090 186.6
[M+HCOO]- 668.91184 184.0
[M+CH3COO]- 682.92749 189.0
[M+Na-2H]- 644.88831 184.3
[M]+ 623.91309 217.2
[M]- 623.91419 217.2
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.