CID 9574961

3-nit

Structural Information

Molecular Formula
C17H16N6O4S
SMILES
CCN1C(=NN=C1SCC(=O)N/N=C/C2=CC(=CC=C2)[N+](=O)[O-])C3=CC=CO3
InChI
InChI=1S/C17H16N6O4S/c1-2-22-16(14-7-4-8-27-14)20-21-17(22)28-11-15(24)19-18-10-12-5-3-6-13(9-12)23(25)26/h3-10H,2,11H2,1H3,(H,19,24)/b18-10+
InChIKey
NDXNICLFVCJWMK-VCHYOVAHSA-N
Compound name
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

400.09537 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.10265 191.0
[M+Na]+ 423.08459 197.5
[M-H]- 399.08809 200.6
[M+NH4]+ 418.12919 199.6
[M+K]+ 439.05853 190.0
[M+H-H2O]+ 383.09263 185.3
[M+HCOO]- 445.09357 213.0
[M+CH3COO]- 459.10922 217.4
[M+Na-2H]- 421.07004 194.9
[M]+ 400.09482 195.4
[M]- 400.09592 195.4
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.