CID 6885053

308096-11-9

Structural Information

Molecular Formula
C22H22N6O4S
SMILES
CCN1C(=NN=C1SCC(=O)N/N=C/C=C/C2=CC=CC=C2[N+](=O)[O-])C3=CC=C(C=C3)OC
InChI
InChI=1S/C22H22N6O4S/c1-3-27-21(17-10-12-18(32-2)13-11-17)25-26-22(27)33-15-20(29)24-23-14-6-8-16-7-4-5-9-19(16)28(30)31/h4-14H,3,15H2,1-2H3,(H,24,29)/b8-6+,23-14+
InChIKey
BRHAHRWMYXBSMZ-QLBRXNFHSA-N
Compound name
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.14233 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.14961 209.9
[M+Na]+ 489.13155 214.1
[M-H]- 465.13505 217.3
[M+NH4]+ 484.17615 215.0
[M+K]+ 505.10549 203.6
[M+H-H2O]+ 449.13959 202.4
[M+HCOO]- 511.14053 228.8
[M+CH3COO]- 525.15618 231.7
[M+Na-2H]- 487.11700 212.3
[M]+ 466.14178 212.7
[M]- 466.14288 212.7
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.