CID 6885991

361165-41-5

Structural Information

Molecular Formula
C19H18N6O3S
SMILES
CCN1C(=NN=C1SCC(=O)N/N=C/C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=CC=C3
InChI
InChI=1S/C19H18N6O3S/c1-2-24-18(15-6-4-3-5-7-15)22-23-19(24)29-13-17(26)21-20-12-14-8-10-16(11-9-14)25(27)28/h3-12H,2,13H2,1H3,(H,21,26)/b20-12+
InChIKey
RPEYECHODIVWEV-UDWIEESQSA-N
Compound name
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.11612 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.12340 193.3
[M+Na]+ 433.10534 198.2
[M-H]- 409.10884 200.9
[M+NH4]+ 428.14994 200.6
[M+K]+ 449.07928 188.2
[M+H-H2O]+ 393.11338 186.3
[M+HCOO]- 455.11432 213.0
[M+CH3COO]- 469.12997 221.2
[M+Na-2H]- 431.09079 197.5
[M]+ 410.11557 194.3
[M]- 410.11667 194.3
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.