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

4
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

literature stripe

Patent stripe

patents stripe