CID 27353125

1110949-41-1

Structural Information

Molecular Formula
C17H16N6O3S
SMILES
CCN1C(=NN=C1SCC2=C(C=C(C=C2)C(=O)N)[N+](=O)[O-])C3=CC=NC=C3
InChI
InChI=1S/C17H16N6O3S/c1-2-22-16(11-5-7-19-8-6-11)20-21-17(22)27-10-13-4-3-12(15(18)24)9-14(13)23(25)26/h3-9H,2,10H2,1H3,(H2,18,24)
InChIKey
IZSOGPPIOGORAE-UHFFFAOYSA-N
Compound name
4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.10046 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.10774 185.7
[M+Na]+ 407.08968 192.6
[M-H]- 383.09318 191.1
[M+NH4]+ 402.13428 192.6
[M+K]+ 423.06362 182.1
[M+H-H2O]+ 367.09772 179.5
[M+HCOO]- 429.09866 201.6
[M+CH3COO]- 443.11431 213.5
[M+Na-2H]- 405.07513 188.2
[M]+ 384.09991 185.8
[M]- 384.10101 185.8
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.