CID 6887984

307975-59-3

Structural Information

Molecular Formula
C22H22BrN5O2S
SMILES
CCN1C(=NN=C1SCC(=O)N/N=C/C(=C/C2=CC=CC=C2)/Br)C3=CC=C(C=C3)OC
InChI
InChI=1S/C22H22BrN5O2S/c1-3-28-21(17-9-11-19(30-2)12-10-17)26-27-22(28)31-15-20(29)25-24-14-18(23)13-16-7-5-4-6-8-16/h4-14H,3,15H2,1-2H3,(H,25,29)/b18-13-,24-14+
InChIKey
VLFORTBWDDFVKG-ZRLAZVNZSA-N
Compound name
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.06775 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.07503 199.4
[M+Na]+ 522.05697 208.5
[M-H]- 498.06047 209.0
[M+NH4]+ 517.10157 208.9
[M+K]+ 538.03091 194.4
[M+H-H2O]+ 482.06501 195.1
[M+HCOO]- 544.06595 215.0
[M+CH3COO]- 558.08160 236.6
[M+Na-2H]- 520.04242 200.6
[M]+ 499.06720 222.4
[M]- 499.06830 222.4
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.